[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate

C27H42O4 — CID 145411625

IUPAC[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(C)(CO)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C27H42O4/c1-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)27(3,19-29)20-31-26(30)21(2)18-28/h14-17,22-23,28-29H,2,4-13,18-20H2,1,3H3
InChIKeyCDFBTIBWUIDLEO-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.66
Rot. Bonds13

About [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411625) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID145411625
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(C)(CO)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C27H42O4/c1-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)27(3,19-29)20-31-26(30)21(2)18-28/h14-17,22-23,28-29H,2,4-13,18-20H2,1,3H3
InChIKeyCDFBTIBWUIDLEO-UHFFFAOYSA-N
XLogP5.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate 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

[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529746
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244451
[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529750

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411625) is [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(C)(CO)c1ccc(C2CCC(CCCCCCC)CC2)cc1.
What is the InChIKey of [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CDFBTIBWUIDLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4/c1-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)27(3,19-29)20-31-26(30)21(2)18-28/h14-17,22-23,28-29H,2,4-13,18-20H2,1,3H3.
What are the key properties of [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 430.63 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).