2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate

C20H36O3 — CID 163517918

IUPAC2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC)C1CCC(C(C)(O)CCC)CC1
InChIInChI=1S/C20H36O3/c1-7-13-19(5,22)16-9-11-17(12-10-16)20(6,14-8-2)23-18(21)15(3)4/h16-17,22H,3,7-14H2,1-2,4-6H3
InChIKeyDIIPKAANKSNLPQ-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.02
Rot. Bonds8

About 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate

2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate (PubChem CID 163517918) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate
PubChem CID163517918
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC)C1CCC(C(C)(O)CCC)CC1
InChIInChI=1S/C20H36O3/c1-7-13-19(5,22)16-9-11-17(12-10-16)20(6,14-8-2)23-18(21)15(3)4/h16-17,22H,3,7-14H2,1-2,4-6H3
InChIKeyDIIPKAANKSNLPQ-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
2-(4-methylcyclohexyl)pentan-2-ol
CID 80557496
2-cyclohexylpentan-2-ol
CID 75245103
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 89476158
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
CID 22041923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate (CID 163517918) is 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC)C1CCC(C(C)(O)CCC)CC1.
What is the InChIKey of 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate?
The InChIKey is DIIPKAANKSNLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-7-13-19(5,22)16-9-11-17(12-10-16)20(6,14-8-2)23-18(21)15(3)4/h16-17,22H,3,7-14H2,1-2,4-6H3.
What are the key properties of 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate?
2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate has a molecular weight of 324.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypentan-2-yl)cyclohexyl]pentan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 163517918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).