(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate

C13H22O2 — CID 89147948

IUPAC(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate
SMILESC=C1CCCC(COC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H22O2/c1-10-6-5-7-11(8-10)9-15-12(14)13(2,3)4/h11H,1,5-9H2,2-4H3
InChIKeyXYSHJYJFRGQZSZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate

(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate (PubChem CID 89147948) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate
PubChem CID89147948
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate
SMILESC=C1CCCC(COC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H22O2/c1-10-6-5-7-11(8-10)9-15-12(14)13(2,3)4/h11H,1,5-9H2,2-4H3
InChIKeyXYSHJYJFRGQZSZ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate (CID 89147948) is (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate is C=C1CCCC(COC(=O)C(C)(C)C)C1.
What is the InChIKey of (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate?
The InChIKey is XYSHJYJFRGQZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-6-5-7-11(8-10)9-15-12(14)13(2,3)4/h11H,1,5-9H2,2-4H3.
What are the key properties of (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate?
(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 89147948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).