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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Related Compounds

acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 158653710
3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one
CID 175196840
2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate
CID 166940085
1,3-dimethyl-4-(trifluoromethyl)cyclohexene
CID 162565648
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 163128727
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
2-(3-ethenylcyclopent-2-en-1-yl)propan-2-yl acetate
CID 101186446
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate
CID 91748904

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).