(3,3-dimethylcyclohexyl) 2-methylidenebutanoate

C13H22O2 — CID 156770846

IUPAC(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-5-10(2)12(14)15-11-7-6-8-13(3,4)9-11/h11H,2,5-9H2,1,3-4H3
InChIKeyJWIZEJJRDIAJEN-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds3

About (3,3-dimethylcyclohexyl) 2-methylidenebutanoate

(3,3-dimethylcyclohexyl) 2-methylidenebutanoate (PubChem CID 156770846) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
PubChem CID156770846
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-5-10(2)12(14)15-11-7-6-8-13(3,4)9-11/h11H,2,5-9H2,1,3-4H3
InChIKeyJWIZEJJRDIAJEN-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,5-Trimethylcyclohexyl methacrylate
CID 111032
2-Propenoic acid, 2-methyl-, 4-(1,1-dimethylethyl)cyclohexyl ester
CID 170769
Butanoic acid, 2-methylene-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 106816
[(1S,5R)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate
CID 688265
[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate
CID 688266
(3-Methylcyclohexyl) 2-methylprop-2-enoate
CID 15906614
1-(1,2,2-Trimethylcyclohexyl)ethyl 2-methylprop-2-enoate
CID 18793730
2,2,5-Trimethylcyclohexyl 2-methyl-2-propenoate
CID 19876191
(3-Tert-butylcyclohexyl) 2-methylprop-2-enoate
CID 19994016
(3-Ethylcyclohexyl) 2-methylprop-2-enoate
CID 20129715
Cyclohexyl 3,3-dimethyl-2-methylidenebutanoate
CID 21863441
(3-Ethenylcyclohexyl) 2-methylprop-2-enoate
CID 22140091

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexyl) 2-methylidenebutanoate?
The IUPAC name of (3,3-dimethylcyclohexyl) 2-methylidenebutanoate (CID 156770846) is (3,3-dimethylcyclohexyl) 2-methylidenebutanoate.
What is the SMILES notation for (3,3-dimethylcyclohexyl) 2-methylidenebutanoate?
The canonical SMILES for (3,3-dimethylcyclohexyl) 2-methylidenebutanoate is C=C(CC)C(=O)OC1CCCC(C)(C)C1.
What is the InChIKey of (3,3-dimethylcyclohexyl) 2-methylidenebutanoate?
The InChIKey is JWIZEJJRDIAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-10(2)12(14)15-11-7-6-8-13(3,4)9-11/h11H,2,5-9H2,1,3-4H3.
What are the key properties of (3,3-dimethylcyclohexyl) 2-methylidenebutanoate?
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexyl) 2-methylidenebutanoate is sourced from PubChem (CID 156770846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).