[(E)-4,4-dimethylpent-2-en-3-yl] acetate

C9H16O2 — CID 5324875

IUPAC[(E)-4,4-dimethylpent-2-en-3-yl] acetate
SMILESC/C=C(/OC(C)=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-8(9(3,4)5)11-7(2)10/h6H,1-5H3/b8-6+
InChIKeyXIVQEOJSUSAIRP-SOFGYWHQSA-N
MW156.22 g/mol
LogP2.50
Rot. Bonds1

About [(E)-4,4-dimethylpent-2-en-3-yl] acetate

[(E)-4,4-dimethylpent-2-en-3-yl] acetate (PubChem CID 5324875) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is [(E)-4,4-dimethylpent-2-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-4,4-dimethylpent-2-en-3-yl] acetate
PubChem CID5324875
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name[(E)-4,4-dimethylpent-2-en-3-yl] acetate
SMILESC/C=C(/OC(C)=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-8(9(3,4)5)11-7(2)10/h6H,1-5H3/b8-6+
InChIKeyXIVQEOJSUSAIRP-SOFGYWHQSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-dimethylpent-2-en-3-yl] acetate?
The IUPAC name of [(E)-4,4-dimethylpent-2-en-3-yl] acetate (CID 5324875) is [(E)-4,4-dimethylpent-2-en-3-yl] acetate.
What is the SMILES notation for [(E)-4,4-dimethylpent-2-en-3-yl] acetate?
The canonical SMILES for [(E)-4,4-dimethylpent-2-en-3-yl] acetate is C/C=C(/OC(C)=O)C(C)(C)C.
What is the InChIKey of [(E)-4,4-dimethylpent-2-en-3-yl] acetate?
The InChIKey is XIVQEOJSUSAIRP-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-8(9(3,4)5)11-7(2)10/h6H,1-5H3/b8-6+.
What are the key properties of [(E)-4,4-dimethylpent-2-en-3-yl] acetate?
[(E)-4,4-dimethylpent-2-en-3-yl] acetate has a molecular weight of 156.22 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethylpent-2-en-3-yl] acetate is sourced from PubChem (CID 5324875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).