[(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate

C12H20O2 — CID 6428756

IUPAC[(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate
SMILESCC(=O)OC/C=C1\CCCC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-10(13)14-8-6-11-5-4-7-12(2,3)9-11/h6H,4-5,7-9H2,1-3H3/b11-6+
InChIKeyVETKXRAMNAWPAN-IZZDOVSWSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate

[(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate (PubChem CID 6428756) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate
PubChem CID6428756
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate
SMILESCC(=O)OC/C=C1\CCCC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-10(13)14-8-6-11-5-4-7-12(2,3)9-11/h6H,4-5,7-9H2,1-3H3/b11-6+
InChIKeyVETKXRAMNAWPAN-IZZDOVSWSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate?
The IUPAC name of [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate (CID 6428756) is [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate.
What is the SMILES notation for [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate?
The canonical SMILES for [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate is CC(=O)OC/C=C1\CCCC(C)(C)C1.
What is the InChIKey of [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate?
The InChIKey is VETKXRAMNAWPAN-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(13)14-8-6-11-5-4-7-12(2,3)9-11/h6H,4-5,7-9H2,1-3H3/b11-6+.
What are the key properties of [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate?
[(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(3,3-dimethylcyclohexylidene)ethyl] acetate is sourced from PubChem (CID 6428756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).