methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate

C19H35O9P — CID 177053480

IUPACmethyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate
SMILESC=C(OCOP(=O)(CC(CCC)C(=O)OC)OCOC(=C)OC(C)C)OC(C)C
InChIInChI=1S/C19H35O9P/c1-9-10-18(19(20)22-8)11-29(21,25-12-23-16(6)27-14(2)3)26-13-24-17(7)28-15(4)5/h14-15,18H,6-7,9-13H2,1-5,8H3
InChIKeyZJOHLMAKKYVRCT-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.54
Rot. Bonds17

About methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate

methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate (PubChem CID 177053480) has the molecular formula C19H35O9P and a molecular weight of 438.45 g/mol. Its IUPAC name is methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate
PubChem CID177053480
Molecular FormulaC19H35O9P
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Namemethyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate
SMILESC=C(OCOP(=O)(CC(CCC)C(=O)OC)OCOC(=C)OC(C)C)OC(C)C
InChIInChI=1S/C19H35O9P/c1-9-10-18(19(20)22-8)11-29(21,25-12-23-16(6)27-14(2)3)26-13-24-17(7)28-15(4)5/h14-15,18H,6-7,9-13H2,1-5,8H3
InChIKeyZJOHLMAKKYVRCT-UHFFFAOYSA-N
XLogP4.54
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-(aminomethyl)pentanoate
CID 65220226
[ethoxy(ethyl)phosphoryl]oxymethyl propan-2-yl carbonate
CID 129169212
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
methyl 2-propyltetradecanoate
CID 174361538
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183
methyl 2-hydroxy-3-(pentan-2-ylamino)propanoate
CID 107886724
methyl 4-bromo-2-propyldecanoate
CID 134995742
1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate
CID 11139298
(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
CID 118871938
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate?
The IUPAC name of methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate (CID 177053480) is methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate.
What is the SMILES notation for methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate?
The canonical SMILES for methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate is C=C(OCOP(=O)(CC(CCC)C(=O)OC)OCOC(=C)OC(C)C)OC(C)C.
What is the InChIKey of methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate?
The InChIKey is ZJOHLMAKKYVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35O9P/c1-9-10-18(19(20)22-8)11-29(21,25-12-23-16(6)27-14(2)3)26-13-24-17(7)28-15(4)5/h14-15,18H,6-7,9-13H2,1-5,8H3.
What are the key properties of methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate?
methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate has a molecular weight of 438.45 g/mol, XLogP of 4.54, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(1-propan-2-yloxyethenoxymethoxy)phosphorylmethyl]pentanoate is sourced from PubChem (CID 177053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).