3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate

C19H32O4 — CID 67522933

IUPAC3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(CC)C(=O)OC(CC)(CC)C1CCCCC1
InChIInChI=1S/C19H32O4/c1-6-16(22-17(20)14(4)5)18(21)23-19(7-2,8-3)15-12-10-9-11-13-15/h15-16H,4,6-13H2,1-3,5H3
InChIKeyNCXQHPBOZZAIKT-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.57
Rot. Bonds8

About 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate

3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 67522933) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
PubChem CID67522933
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(CC)C(=O)OC(CC)(CC)C1CCCCC1
InChIInChI=1S/C19H32O4/c1-6-16(22-17(20)14(4)5)18(21)23-19(7-2,8-3)15-12-10-9-11-13-15/h15-16H,4,6-13H2,1-3,5H3
InChIKeyNCXQHPBOZZAIKT-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
(2-cyclohexyl-2-ethylbutyl) 2-methylprop-2-enoate
CID 144855879
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane
CID 144578072
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
(2,2-dicyclopentyl-2-hydroxyethyl) 2-methylprop-2-enoate
CID 57100902
bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
CID 139823116
1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
CID 121329839
3-cyclohexylpentan-3-yl 4-amino-2-ethyl-2,4-dimethylpentanoate
CID 123963982
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate (CID 67522933) is 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OC(CC)C(=O)OC(CC)(CC)C1CCCCC1.
What is the InChIKey of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is NCXQHPBOZZAIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-16(22-17(20)14(4)5)18(21)23-19(7-2,8-3)15-12-10-9-11-13-15/h15-16H,4,6-13H2,1-3,5H3.
What are the key properties of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate?
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 324.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 67522933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).