4-ethylhept-6-en-2-one

C9H16O — CID 87771917

IUPAC4-ethylhept-6-en-2-one
SMILESC=CCC(CC)CC(C)=O
InChIInChI=1S/C9H16O/c1-4-6-9(5-2)7-8(3)10/h4,9H,1,5-7H2,2-3H3
InChIKeyPHJKYYRBKSMXSQ-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds5

About 4-ethylhept-6-en-2-one

4-ethylhept-6-en-2-one (PubChem CID 87771917) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-ethylhept-6-en-2-one.

Molecular Properties

Compound Name4-ethylhept-6-en-2-one
PubChem CID87771917
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-ethylhept-6-en-2-one
SMILESC=CCC(CC)CC(C)=O
InChIInChI=1S/C9H16O/c1-4-6-9(5-2)7-8(3)10/h4,9H,1,5-7H2,2-3H3
InChIKeyPHJKYYRBKSMXSQ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhept-6-en-2-one?
The IUPAC name of 4-ethylhept-6-en-2-one (CID 87771917) is 4-ethylhept-6-en-2-one.
What is the SMILES notation for 4-ethylhept-6-en-2-one?
The canonical SMILES for 4-ethylhept-6-en-2-one is C=CCC(CC)CC(C)=O.
What is the InChIKey of 4-ethylhept-6-en-2-one?
The InChIKey is PHJKYYRBKSMXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-9(5-2)7-8(3)10/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 4-ethylhept-6-en-2-one?
4-ethylhept-6-en-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhept-6-en-2-one is sourced from PubChem (CID 87771917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).