[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate

C38H46O13 — CID 157171228

IUPAC[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(COC(=O)C(=C)C)COc1cccc(OCC(COc2ccccc2)OC(=O)CCCOC(=O)C(=C)C)c1
InChIInChI=1S/C38H46O13/c1-26(2)36(41)44-19-11-17-34(39)50-32(22-46-29-13-8-7-9-14-29)23-47-30-15-10-16-31(21-30)48-24-33(25-49-38(43)28(5)6)51-35(40)18-12-20-45-37(42)27(3)4/h7-10,13-16,21,32-33H,1,3,5,11-12,17-20,22-25H2,2,4,6H3
InChIKeyANMIJTZNACCUGL-UHFFFAOYSA-N
MW710.77 g/mol
LogP5.27
Rot. Bonds24

About [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate

[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 157171228) has the molecular formula C38H46O13 and a molecular weight of 710.77 g/mol. Its IUPAC name is [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID157171228
Molecular FormulaC38H46O13
Molecular Weight710.77 g/mol
Exact Mass710.29
IUPAC Name[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(COC(=O)C(=C)C)COc1cccc(OCC(COc2ccccc2)OC(=O)CCCOC(=O)C(=C)C)c1
InChIInChI=1S/C38H46O13/c1-26(2)36(41)44-19-11-17-34(39)50-32(22-46-29-13-8-7-9-14-29)23-47-30-15-10-16-31(21-30)48-24-33(25-49-38(43)28(5)6)51-35(40)18-12-20-45-37(42)27(3)4/h7-10,13-16,21,32-33H,1,3,5,11-12,17-20,22-25H2,2,4,6H3
InChIKeyANMIJTZNACCUGL-UHFFFAOYSA-N
XLogP5.27
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 158968959
propan-2-yl 4-phenoxybutanoate
CID 71627864
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate (CID 157171228) is [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC(COC(=O)C(=C)C)COc1cccc(OCC(COc2ccccc2)OC(=O)CCCOC(=O)C(=C)C)c1.
What is the InChIKey of [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is ANMIJTZNACCUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O13/c1-26(2)36(41)44-19-11-17-34(39)50-32(22-46-29-13-8-7-9-14-29)23-47-30-15-10-16-31(21-30)48-24-33(25-49-38(43)28(5)6)51-35(40)18-12-20-45-37(42)27(3)4/h7-10,13-16,21,32-33H,1,3,5,11-12,17-20,22-25H2,2,4,6H3.
What are the key properties of [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate?
[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 710.77 g/mol, XLogP of 5.27, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 157171228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).