[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate

C36H48O3 — CID 134246720

IUPAC[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C2CC=C(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C36H48O3/c1-4-5-6-7-27-8-10-28(11-9-27)29-12-14-30(15-13-29)31-16-18-32(19-17-31)33-20-22-34(23-21-33)35(24-37)25-39-36(38)26(2)3/h8-16,32-35,37H,2,4-7,17-25H2,1,3H3
InChIKeyOJDFTQZLSIPVKV-UHFFFAOYSA-N
MW528.78 g/mol
LogP8.80
Rot. Bonds12

About [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate

[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 134246720) has the molecular formula C36H48O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID134246720
Molecular FormulaC36H48O3
Molecular Weight528.78 g/mol
Exact Mass528.36
IUPAC Name[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C2CC=C(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C36H48O3/c1-4-5-6-7-27-8-10-28(11-9-27)29-12-14-30(15-13-29)31-16-18-32(19-17-31)33-20-22-34(23-21-33)35(24-37)25-39-36(38)26(2)3/h8-16,32-35,37H,2,4-7,17-25H2,1,3H3
InChIKeyOJDFTQZLSIPVKV-UHFFFAOYSA-N
XLogP8.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-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

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245839
[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
CID 142281577
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
CID 134246369
[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282177
[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246239
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate (CID 134246720) is [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)C1CCC(C2CC=C(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1.
What is the InChIKey of [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is OJDFTQZLSIPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3/c1-4-5-6-7-27-8-10-28(11-9-27)29-12-14-30(15-13-29)31-16-18-32(19-17-31)33-20-22-34(23-21-33)35(24-37)25-39-36(38)26(2)3/h8-16,32-35,37H,2,4-7,17-25H2,1,3H3.
What are the key properties of [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate?
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 528.78 g/mol, XLogP of 8.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).