4-methylpent-3-en-2-one

C6H10O — CID 8858

IUPAC4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C
InChIInChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
InChIKeySHOJXDKTYKFBRD-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds1

About 4-methylpent-3-en-2-one

4-methylpent-3-en-2-one (PubChem CID 8858) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 4-methylpent-3-en-2-one.

Molecular Properties

Compound Name4-methylpent-3-en-2-one
PubChem CID8858
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C
InChIInChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
InChIKeySHOJXDKTYKFBRD-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.54
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 4-methylpent-3-en-2-one?
The IUPAC name of 4-methylpent-3-en-2-one (CID 8858) is 4-methylpent-3-en-2-one.
What is the SMILES notation for 4-methylpent-3-en-2-one?
The canonical SMILES for 4-methylpent-3-en-2-one is CC(=O)C=C(C)C.
What is the InChIKey of 4-methylpent-3-en-2-one?
The InChIKey is SHOJXDKTYKFBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3.
What are the key properties of 4-methylpent-3-en-2-one?
4-methylpent-3-en-2-one has a molecular weight of 98.14 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-en-2-one is sourced from PubChem (CID 8858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).