[4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate

C30H44O5 — CID 118027478

IUPAC[4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C30H44O5/c1-3-5-6-7-23-8-13-25(14-9-23)26-15-19-28(20-16-26)35-30(32)21-12-24-10-17-27(18-11-24)33-22-34-29(31)4-2/h4,10-11,17-18,23,25-26,28H,2-3,5-9,12-16,19-22H2,1H3
InChIKeyUISCVFHMAAEYKW-UHFFFAOYSA-N
MW484.68 g/mol
LogP7.17
Rot. Bonds13

About [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate

[4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate (PubChem CID 118027478) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate
PubChem CID118027478
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name[4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C30H44O5/c1-3-5-6-7-23-8-13-25(14-9-23)26-15-19-28(20-16-26)35-30(32)21-12-24-10-17-27(18-11-24)33-22-34-29(31)4-2/h4,10-11,17-18,23,25-26,28H,2-3,5-9,12-16,19-22H2,1H3
InChIKeyUISCVFHMAAEYKW-UHFFFAOYSA-N
XLogP7.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate 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

methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate
CID 157142839
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
bis(bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate);ethane;[4-(4-hexoxycyclohexanecarbonyl)oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;bis(1-O-(4-hexylphenyl) 4-O-[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate);bis([4-(4-pentylcyclohexanecarbonyl)oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate);[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 161042162
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
1-[2-(4-heptylcyclohexyl)ethyl]-4-prop-2-enoxybenzene
CID 70371997
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate (CID 118027478) is [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate is C=CC(=O)OCOc1ccc(CCC(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The InChIKey is UISCVFHMAAEYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5/c1-3-5-6-7-23-8-13-25(14-9-23)26-15-19-28(20-16-26)35-30(32)21-12-24-10-17-27(18-11-24)33-22-34-29(31)4-2/h4,10-11,17-18,23,25-26,28H,2-3,5-9,12-16,19-22H2,1H3.
What are the key properties of [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
[4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate has a molecular weight of 484.68 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)cyclohexyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 118027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).