[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate

C18H32O3 — CID 134244614

IUPAC[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(CCCCC)CC1
InChIInChI=1S/C18H32O3/c1-4-5-6-7-15-8-10-16(11-9-15)17(12-19)13-21-18(20)14(2)3/h15-17,19H,2,4-13H2,1,3H3
InChIKeyAOVPACFYKJAVON-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.10
Rot. Bonds9

About [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate

[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate (PubChem CID 134244614) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
PubChem CID134244614
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(CCCCC)CC1
InChIInChI=1S/C18H32O3/c1-4-5-6-7-15-8-10-16(11-9-15)17(12-19)13-21-18(20)14(2)3/h15-17,19H,2,4-13H2,1,3H3
InChIKeyAOVPACFYKJAVON-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.10
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'}

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Related Compounds

[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-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 138529550
[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-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710894
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246217
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate (CID 134244614) is [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)C1CCC(CCCCC)CC1.
What is the InChIKey of [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate?
The InChIKey is AOVPACFYKJAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-5-6-7-15-8-10-16(11-9-15)17(12-19)13-21-18(20)14(2)3/h15-17,19H,2,4-13H2,1,3H3.
What are the key properties of [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate?
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate has a molecular weight of 296.45 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).