2-(4-methylidenecyclohexyl)propan-2-yl acetate

C12H20O2 — CID 91691738

IUPAC2-(4-methylidenecyclohexyl)propan-2-yl acetate
SMILESC=C1CCC(C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3
InChIKeyIWKXKWUCSZHJEK-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds2

About 2-(4-methylidenecyclohexyl)propan-2-yl acetate

2-(4-methylidenecyclohexyl)propan-2-yl acetate (PubChem CID 91691738) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-(4-methylidenecyclohexyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4-methylidenecyclohexyl)propan-2-yl acetate
PubChem CID91691738
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-(4-methylidenecyclohexyl)propan-2-yl acetate
SMILESC=C1CCC(C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3
InChIKeyIWKXKWUCSZHJEK-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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 2-(4-methylidenecyclohexyl)propan-2-yl acetate?
The IUPAC name of 2-(4-methylidenecyclohexyl)propan-2-yl acetate (CID 91691738) is 2-(4-methylidenecyclohexyl)propan-2-yl acetate.
What is the SMILES notation for 2-(4-methylidenecyclohexyl)propan-2-yl acetate?
The canonical SMILES for 2-(4-methylidenecyclohexyl)propan-2-yl acetate is C=C1CCC(C(C)(C)OC(C)=O)CC1.
What is the InChIKey of 2-(4-methylidenecyclohexyl)propan-2-yl acetate?
The InChIKey is IWKXKWUCSZHJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3.
What are the key properties of 2-(4-methylidenecyclohexyl)propan-2-yl acetate?
2-(4-methylidenecyclohexyl)propan-2-yl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylidenecyclohexyl)propan-2-yl acetate is sourced from PubChem (CID 91691738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).