[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate

C25H44O3 — CID 134244301

IUPAC[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C25H44O3/c1-4-5-6-7-20-8-12-22(13-9-20)23-14-10-21(11-15-23)18-24(16-17-26)28-25(27)19(2)3/h20-24,26H,2,4-18H2,1,3H3
InChIKeyJSKFEOGVZIZUBR-UHFFFAOYSA-N
MW392.62 g/mol
LogP6.44
Rot. Bonds11

About [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate

[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate (PubChem CID 134244301) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
PubChem CID134244301
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C25H44O3/c1-4-5-6-7-20-8-12-22(13-9-20)23-14-10-21(11-15-23)18-24(16-17-26)28-25(27)19(2)3/h20-24,26H,2,4-18H2,1,3H3
InChIKeyJSKFEOGVZIZUBR-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.44
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 [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 138529261
[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 134245304
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
CID 134245292
[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate
CID 134245232
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate (CID 134244301) is [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCO)CC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is JSKFEOGVZIZUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-4-5-6-7-20-8-12-22(13-9-20)23-14-10-21(11-15-23)18-24(16-17-26)28-25(27)19(2)3/h20-24,26H,2,4-18H2,1,3H3.
What are the key properties of [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate?
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 392.62 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).