4-methyloct-1-en-1-one

C9H16O — CID 57030372

IUPAC4-methyloct-1-en-1-one
SMILESCCCCC(C)CC=C=O
InChIInChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h5,9H,3-4,6-7H2,1-2H3
InChIKeyVOEUARCTNMNLES-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.59
Rot. Bonds5

About 4-methyloct-1-en-1-one

4-methyloct-1-en-1-one (PubChem CID 57030372) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-methyloct-1-en-1-one.

Molecular Properties

Compound Name4-methyloct-1-en-1-one
PubChem CID57030372
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-methyloct-1-en-1-one
SMILESCCCCC(C)CC=C=O
InChIInChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h5,9H,3-4,6-7H2,1-2H3
InChIKeyVOEUARCTNMNLES-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyloct-1-en-1-one?
The IUPAC name of 4-methyloct-1-en-1-one (CID 57030372) is 4-methyloct-1-en-1-one.
What is the SMILES notation for 4-methyloct-1-en-1-one?
The canonical SMILES for 4-methyloct-1-en-1-one is CCCCC(C)CC=C=O.
What is the InChIKey of 4-methyloct-1-en-1-one?
The InChIKey is VOEUARCTNMNLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 4-methyloct-1-en-1-one?
4-methyloct-1-en-1-one has a molecular weight of 140.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloct-1-en-1-one is sourced from PubChem (CID 57030372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).