4-ethylhex-5-en-3-one

C8H14O — CID 130029751

IUPAC4-ethylhex-5-en-3-one
SMILESC=CC(CC)C(=O)CC
InChIInChI=1S/C8H14O/c1-4-7(5-2)8(9)6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyXGALHYVZNVDOSQ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About 4-ethylhex-5-en-3-one

4-ethylhex-5-en-3-one (PubChem CID 130029751) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4-ethylhex-5-en-3-one.

Molecular Properties

Compound Name4-ethylhex-5-en-3-one
PubChem CID130029751
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4-ethylhex-5-en-3-one
SMILESC=CC(CC)C(=O)CC
InChIInChI=1S/C8H14O/c1-4-7(5-2)8(9)6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyXGALHYVZNVDOSQ-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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

propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
4-but-3-en-2-ylheptane-3,5-dione
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3,5-diethyl-4-methylhepta-1,4-diene
CID 145063938
(4E)-4-ethenyl-3-ethylhexa-1,4-diene
CID 123978588
4-methylhept-1-ene-3,5-dione
CID 12712038
(4R,6S,8S)-4,6,8-trimethyldec-9-en-3-one
CID 132821545
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
3-ethenylhex-5-en-2-one
CID 529432
4-methylhex-1-en-3-one
CID 15724302
carboxy hydrogen carbonate;3-methylpent-1-ene
CID 175053878
8-ethenyldocosan-7-one
CID 142765848
4-bromohexan-3-one
CID 119097290

Frequently Asked Questions

What is the IUPAC name of 4-ethylhex-5-en-3-one?
The IUPAC name of 4-ethylhex-5-en-3-one (CID 130029751) is 4-ethylhex-5-en-3-one.
What is the SMILES notation for 4-ethylhex-5-en-3-one?
The canonical SMILES for 4-ethylhex-5-en-3-one is C=CC(CC)C(=O)CC.
What is the InChIKey of 4-ethylhex-5-en-3-one?
The InChIKey is XGALHYVZNVDOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-7(5-2)8(9)6-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 4-ethylhex-5-en-3-one?
4-ethylhex-5-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhex-5-en-3-one is sourced from PubChem (CID 130029751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).