3-prop-1-en-2-ylhex-5-en-2-one

C9H14O — CID 13208622

IUPAC3-prop-1-en-2-ylhex-5-en-2-one
SMILESC=CCC(C(=C)C)C(C)=O
InChIInChI=1S/C9H14O/c1-5-6-9(7(2)3)8(4)10/h5,9H,1-2,6H2,3-4H3
InChIKeyCYADUMHCSVBUAW-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.34
Rot. Bonds4

About 3-prop-1-en-2-ylhex-5-en-2-one

3-prop-1-en-2-ylhex-5-en-2-one (PubChem CID 13208622) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-prop-1-en-2-ylhex-5-en-2-one.

Molecular Properties

Compound Name3-prop-1-en-2-ylhex-5-en-2-one
PubChem CID13208622
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-prop-1-en-2-ylhex-5-en-2-one
SMILESC=CCC(C(=C)C)C(C)=O
InChIInChI=1S/C9H14O/c1-5-6-9(7(2)3)8(4)10/h5,9H,1-2,6H2,3-4H3
InChIKeyCYADUMHCSVBUAW-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-6-hepten-3-one
CID 117297
3,3-Dimethylhex-5-EN-2-one
CID 12604173
4-Methyl-1-hexen-3-one
CID 15724302
5-Hepten-2-one, 3-ethyl-6-methyl-
CID 102845
4-Ethyl-6-hepten-3-one
CID 15273629
3-Methylpent-4-en-2-one
CID 12964
2,4-Pentanedione, 3-(2-propenyl)-
CID 19023
5-Octen-2-one, 3,6-dimethyl-
CID 5363295
5-Hexen-2-one, 3-(2-propenyl)-
CID 11355514
2-Methylhept-6-en-3-one
CID 12388032
Hept-6-en-2-one, 5-methyl
CID 14140886
5-Hepten-2-one, 6-methyl-3-(3-methyl-2-buten-1-yl)-
CID 75984

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-ylhex-5-en-2-one?
The IUPAC name of 3-prop-1-en-2-ylhex-5-en-2-one (CID 13208622) is 3-prop-1-en-2-ylhex-5-en-2-one.
What is the SMILES notation for 3-prop-1-en-2-ylhex-5-en-2-one?
The canonical SMILES for 3-prop-1-en-2-ylhex-5-en-2-one is C=CCC(C(=C)C)C(C)=O.
What is the InChIKey of 3-prop-1-en-2-ylhex-5-en-2-one?
The InChIKey is CYADUMHCSVBUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-6-9(7(2)3)8(4)10/h5,9H,1-2,6H2,3-4H3.
What are the key properties of 3-prop-1-en-2-ylhex-5-en-2-one?
3-prop-1-en-2-ylhex-5-en-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-ylhex-5-en-2-one is sourced from PubChem (CID 13208622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).