3-methylpenta-3,4-dien-2-one

C6H8O — CID 11665398

IUPAC3-methylpenta-3,4-dien-2-one
SMILESC=C=C(C)C(C)=O
InChIInChI=1S/C6H8O/c1-4-5(2)6(3)7/h1H2,2-3H3
InChIKeyQCRQRJTVWNHEJP-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.31
Rot. Bonds1

About 3-methylpenta-3,4-dien-2-one

3-methylpenta-3,4-dien-2-one (PubChem CID 11665398) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 3-methylpenta-3,4-dien-2-one.

Molecular Properties

Compound Name3-methylpenta-3,4-dien-2-one
PubChem CID11665398
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name3-methylpenta-3,4-dien-2-one
SMILESC=C=C(C)C(C)=O
InChIInChI=1S/C6H8O/c1-4-5(2)6(3)7/h1H2,2-3H3
InChIKeyQCRQRJTVWNHEJP-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-3,4-dien-2-one?
The IUPAC name of 3-methylpenta-3,4-dien-2-one (CID 11665398) is 3-methylpenta-3,4-dien-2-one.
What is the SMILES notation for 3-methylpenta-3,4-dien-2-one?
The canonical SMILES for 3-methylpenta-3,4-dien-2-one is C=C=C(C)C(C)=O.
What is the InChIKey of 3-methylpenta-3,4-dien-2-one?
The InChIKey is QCRQRJTVWNHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-4-5(2)6(3)7/h1H2,2-3H3.
What are the key properties of 3-methylpenta-3,4-dien-2-one?
3-methylpenta-3,4-dien-2-one has a molecular weight of 96.13 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-3,4-dien-2-one is sourced from PubChem (CID 11665398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).