4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate

C88H153O55P5 — CID 158891152

IUPAC4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate
SMILESCCOC(=O)C(CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.COC(=O)C(CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.COC(=O)C(CCC(C)=O)CP(=O)(O)O.COC(=O)C(CCC(C)=O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.COC(=O)CCC(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H43O13P.C19H33O11P.C18H31O13P.C18H31O12P.C8H15O6P/c1-23(2,3)20(28)34-14-33-19(27)17(11-12-18(26)32-10)13-39(31,37-15-35-21(29)24(4,5)6)38-16-36-22(30)25(7,8)9;1-18(2,3)16(23)27-11-29-31(25,30-12-28-17(24)19(4,5)6)10-13(15(22)26-7)8-9-14(20)21;1-6-25-16(21)14(7-8-15(19)20)9-32(24,28-10-26-17(22)30-12(2)3)29-11-27-18(23)31-13(4)5;1-12(2)29-17(21)25-10-27-31(23,28-11-26-18(22)30-13(3)4)9-15(16(20)24-6)8-7-14(5)19;1-6(9)3-4-7(8(10)14-2)5-15(11,12)13/h17H,11-16H2,1-10H3;13H,8-12H2,1-7H3,(H,20,21);12-14H,6-11H2,1-5H3,(H,19,20);12-13,15H,7-11H2,1-6H3;7H,3-5H2,1-2H3,(H2,11,12,13)
InChIKeyJEGFLXKASOOQSZ-UHFFFAOYSA-N
MW2246.01 g/mol
LogP13.95
Rot. Bonds61

About 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate

4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate (PubChem CID 158891152) has the molecular formula C88H153O55P5 and a molecular weight of 2246.01 g/mol. Its IUPAC name is 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate.

Molecular Properties

Compound Name4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate
PubChem CID158891152
Molecular FormulaC88H153O55P5
Molecular Weight2246.01 g/mol
Exact Mass2244.79
IUPAC Name4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate
SMILESCCOC(=O)C(CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.COC(=O)C(CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.COC(=O)C(CCC(C)=O)CP(=O)(O)O.COC(=O)C(CCC(C)=O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.COC(=O)CCC(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H43O13P.C19H33O11P.C18H31O13P.C18H31O12P.C8H15O6P/c1-23(2,3)20(28)34-14-33-19(27)17(11-12-18(26)32-10)13-39(31,37-15-35-21(29)24(4,5)6)38-16-36-22(30)25(7,8)9;1-18(2,3)16(23)27-11-29-31(25,30-12-28-17(24)19(4,5)6)10-13(15(22)26-7)8-9-14(20)21;1-6-25-16(21)14(7-8-15(19)20)9-32(24,28-10-26-17(22)30-12(2)3)29-11-27-18(23)31-13(4)5;1-12(2)29-17(21)25-10-27-31(23,28-11-26-18(22)30-13(3)4)9-15(16(20)24-6)8-7-14(5)19;1-6(9)3-4-7(8(10)14-2)5-15(11,12)13/h17H,11-16H2,1-10H3;13H,8-12H2,1-7H3,(H,20,21);12-14H,6-11H2,1-5H3,(H,19,20);12-13,15H,7-11H2,1-6H3;7H,3-5H2,1-2H3,(H2,11,12,13)
InChIKeyJEGFLXKASOOQSZ-UHFFFAOYSA-N
XLogP13.95
TPSA739.81 Ų
H-Bond Donors4
H-Bond Acceptors51
Rotatable Bonds61
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.01
LogP ≤ 513.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
CID 118871938
methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate
CID 177053480
ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane
CID 157484734
butyl 4-oxopentanoate;butyl propanoate;2,2-dimethylpropanoyloxymethyl 4-oxopentanoate;ethyl 4-oxopentanoate;ethyl propanoate;hexyl 4-oxopentanoate;hexyl propanoate;4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;4-oxopentanoic acid;4-oxo-4-[2-(2-propanoyloxyethoxy)ethoxy]butanoic acid;pentyl 4-oxopentanoate;pentyl propanoate;propanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate;propanoyloxymethyl 2,2-dimethylpropanoate;propan-2-yloxycarbonyloxymethyl 4-oxopentanoate;propan-2-yloxycarbonyloxymethyl propanoate;propyl 4-oxopentanoate;propyl propanoate
CID 157237647
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
methoxy-(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphinic acid
CID 89208279
[ethoxy(ethyl)phosphoryl]oxymethyl propan-2-yl carbonate
CID 129169212
propan-2-yloxycarbonyloxymethyl 2-[[iodo(methoxymethyl)phosphoryl]amino]-2-methylpropanoate
CID 130323906
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
propan-2-yloxycarbonyloxymethyl 2-amino-2-methylpropanoate;hydrochloride
CID 130300907
[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 145072882

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate?
The IUPAC name of 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate (CID 158891152) is 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate.
What is the SMILES notation for 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate?
The canonical SMILES for 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate is CCOC(=O)C(CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.COC(=O)C(CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.COC(=O)C(CCC(C)=O)CP(=O)(O)O.COC(=O)C(CCC(C)=O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.COC(=O)CCC(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate?
The InChIKey is JEGFLXKASOOQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43O13P.C19H33O11P.C18H31O13P.C18H31O12P.C8H15O6P/c1-23(2,3)20(28)34-14-33-19(27)17(11-12-18(26)32-10)13-39(31,37-15-35-21(29)24(4,5)6)38-16-36-22(30)25(7,8)9;1-18(2,3)16(23)27-11-29-31(25,30-12-28-17(24)19(4,5)6)10-13(15(22)26-7)8-9-14(20)21;1-6-25-16(21)14(7-8-15(19)20)9-32(24,28-10-26-17(22)30-12(2)3)29-11-27-18(23)31-13(4)5;1-12(2)29-17(21)25-10-27-31(23,28-11-26-18(22)30-13(3)4)9-15(16(20)24-6)8-7-14(5)19;1-6(9)3-4-7(8(10)14-2)5-15(11,12)13/h17H,11-16H2,1-10H3;13H,8-12H2,1-7H3,(H,20,21);12-14H,6-11H2,1-5H3,(H,19,20);12-13,15H,7-11H2,1-6H3;7H,3-5H2,1-2H3,(H2,11,12,13).
What are the key properties of 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate?
4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate has a molecular weight of 2246.01 g/mol, XLogP of 13.95, 61 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate is sourced from PubChem (CID 158891152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).