2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate

C13H22O2 — CID 21043305

IUPAC2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)=CC1C
InChIInChI=1S/C13H22O2/c1-9-6-7-12(10(2)8-9)13(4,5)15-11(3)14/h8,10,12H,6-7H2,1-5H3
InChIKeyYVDLSMHEFMONAE-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate

2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate (PubChem CID 21043305) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
PubChem CID21043305
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)=CC1C
InChIInChI=1S/C13H22O2/c1-9-6-7-12(10(2)8-9)13(4,5)15-11(3)14/h8,10,12H,6-7H2,1-5H3
InChIKeyYVDLSMHEFMONAE-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
The IUPAC name of 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate (CID 21043305) is 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
The canonical SMILES for 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC(C)=CC1C.
What is the InChIKey of 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
The InChIKey is YVDLSMHEFMONAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-7-12(10(2)8-9)13(4,5)15-11(3)14/h8,10,12H,6-7H2,1-5H3.
What are the key properties of 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate 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 2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate is sourced from PubChem (CID 21043305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).