[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate

C42H66O5 — CID 134246454

IUPAC[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCC(CCCc1ccc(C2CCC(CCC3CCC(CCCCC)CC3)CC2)cc1)CCOC(=O)C(=C)CO
InChIInChI=1S/C42H66O5/c1-5-7-8-10-34-13-15-37(16-14-34)17-18-38-21-25-40(26-22-38)39-23-19-35(20-24-39)11-9-12-36(27-29-46-41(44)32(3)6-2)28-30-47-42(45)33(4)31-43/h19-20,23-24,34,36-38,40,43H,3-18,21-22,25-31H2,1-2H3
InChIKeyFHDQYYIUQSSOHZ-UHFFFAOYSA-N
MW650.98 g/mol
LogP10.45
Rot. Bonds22

About [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate

[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate (PubChem CID 134246454) has the molecular formula C42H66O5 and a molecular weight of 650.98 g/mol. Its IUPAC name is [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
PubChem CID134246454
Molecular FormulaC42H66O5
Molecular Weight650.98 g/mol
Exact Mass650.49
IUPAC Name[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCC(CCCc1ccc(C2CCC(CCC3CCC(CCCCC)CC3)CC2)cc1)CCOC(=O)C(=C)CO
InChIInChI=1S/C42H66O5/c1-5-7-8-10-34-13-15-37(16-14-34)17-18-38-21-25-40(26-22-38)39-23-19-35(20-24-39)11-9-12-36(27-29-46-41(44)32(3)6-2)28-30-47-42(45)33(4)31-43/h19-20,23-24,34,36-38,40,43H,3-18,21-22,25-31H2,1-2H3
InChIKeyFHDQYYIUQSSOHZ-UHFFFAOYSA-N
XLogP10.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate 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

[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245200
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525415

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate?
The IUPAC name of [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate (CID 134246454) is [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate.
What is the SMILES notation for [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate?
The canonical SMILES for [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate is C=C(CC)C(=O)OCCC(CCCc1ccc(C2CCC(CCC3CCC(CCCCC)CC3)CC2)cc1)CCOC(=O)C(=C)CO.
What is the InChIKey of [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate?
The InChIKey is FHDQYYIUQSSOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O5/c1-5-7-8-10-34-13-15-37(16-14-34)17-18-38-21-25-40(26-22-38)39-23-19-35(20-24-39)11-9-12-36(27-29-46-41(44)32(3)6-2)28-30-47-42(45)33(4)31-43/h19-20,23-24,34,36-38,40,43H,3-18,21-22,25-31H2,1-2H3.
What are the key properties of [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate?
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate has a molecular weight of 650.98 g/mol, XLogP of 10.45, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate is sourced from PubChem (CID 134246454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).