[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate

C27H48O3 — CID 138529261

IUPAC[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C(C)CCO)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H48O3/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26(21(4)17-18-28)19-30-27(29)20(2)3/h21-26,28H,2,5-19H2,1,3-4H3
InChIKeyOBYGWJTUXHTLBN-UHFFFAOYSA-N
MW420.68 g/mol
LogP6.93
Rot. Bonds12

About [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate

[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate (PubChem CID 138529261) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
PubChem CID138529261
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C(C)CCO)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H48O3/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26(21(4)17-18-28)19-30-27(29)20(2)3/h21-26,28H,2,5-19H2,1,3-4H3
InChIKeyOBYGWJTUXHTLBN-UHFFFAOYSA-N
XLogP6.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 56.93
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 [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 134245304
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 145411469
[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 138529550

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate (CID 138529261) is [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C(C)CCO)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate?
The InChIKey is OBYGWJTUXHTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26(21(4)17-18-28)19-30-27(29)20(2)3/h21-26,28H,2,5-19H2,1,3-4H3.
What are the key properties of [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate?
[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate has a molecular weight of 420.68 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).