2,4-dimethylpent-2-en-3-yl acetate

C9H16O2 — CID 12729387

IUPAC2,4-dimethylpent-2-en-3-yl acetate
SMILESCC(=O)OC(=C(C)C)C(C)C
InChIInChI=1S/C9H16O2/c1-6(2)9(7(3)4)11-8(5)10/h6H,1-5H3
InChIKeyMLKSZNAKURKNNN-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.50
Rot. Bonds2

About 2,4-dimethylpent-2-en-3-yl acetate

2,4-dimethylpent-2-en-3-yl acetate (PubChem CID 12729387) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,4-dimethylpent-2-en-3-yl acetate.

Molecular Properties

Compound Name2,4-dimethylpent-2-en-3-yl acetate
PubChem CID12729387
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,4-dimethylpent-2-en-3-yl acetate
SMILESCC(=O)OC(=C(C)C)C(C)C
InChIInChI=1S/C9H16O2/c1-6(2)9(7(3)4)11-8(5)10/h6H,1-5H3
InChIKeyMLKSZNAKURKNNN-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2,4-dimethylpent-2-en-3-yl acetate with MolForge

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

Launch Full Analysis

Related Compounds

acetyl 3-methyl-2-oxobutanoate
CID 154209478
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl (2R)-2-aminopropanoate
CID 11829476
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;bis(propan-2-ol);titanium(2+)
CID 87402276
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
alumane;diacetyl oxalate
CID 173325871

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpent-2-en-3-yl acetate?
The IUPAC name of 2,4-dimethylpent-2-en-3-yl acetate (CID 12729387) is 2,4-dimethylpent-2-en-3-yl acetate.
What is the SMILES notation for 2,4-dimethylpent-2-en-3-yl acetate?
The canonical SMILES for 2,4-dimethylpent-2-en-3-yl acetate is CC(=O)OC(=C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpent-2-en-3-yl acetate?
The InChIKey is MLKSZNAKURKNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(2)9(7(3)4)11-8(5)10/h6H,1-5H3.
What are the key properties of 2,4-dimethylpent-2-en-3-yl acetate?
2,4-dimethylpent-2-en-3-yl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-2-en-3-yl acetate is sourced from PubChem (CID 12729387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).