3-ethenylhex-5-en-2-one

C8H12O — CID 529432

IUPAC3-ethenylhex-5-en-2-one
SMILESC=CCC(C=C)C(C)=O
InChIInChI=1S/C8H12O/c1-4-6-8(5-2)7(3)9/h4-5,8H,1-2,6H2,3H3
InChIKeyOOVROPCQEWXDEX-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.95
Rot. Bonds4

About 3-ethenylhex-5-en-2-one

3-ethenylhex-5-en-2-one (PubChem CID 529432) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-ethenylhex-5-en-2-one.

Molecular Properties

Compound Name3-ethenylhex-5-en-2-one
PubChem CID529432
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-ethenylhex-5-en-2-one
SMILESC=CCC(C=C)C(C)=O
InChIInChI=1S/C8H12O/c1-4-6-8(5-2)7(3)9/h4-5,8H,1-2,6H2,3H3
InChIKeyOOVROPCQEWXDEX-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.95
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

3-ethylhex-5-en-2-one
CID 58995117
(3E,5E)-6,7-bis(ethenyl)-3-methyldeca-1,3,5,9-tetraene
CID 142289547
(3Z,6S)-6-ethenyl-5-propan-2-ylidenenona-1,3,8-triene
CID 145452305
3-ethenylnonan-2-one;nonadecan-2-one
CID 159197887
tetrakis(2-acetylpent-4-enoate);titanium(4+)
CID 173063293
3-propylhex-5-en-2-one
CID 87772070
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
2-acetylpent-4-enoate;methanolate;titanium(4+)
CID 173160592
N-(1-acetamidobut-3-enyl)acetamide
CID 88635946
3-propan-2-ylpent-4-en-2-one
CID 87502866
4-ethylhept-6-en-2-one
CID 87771917

Frequently Asked Questions

What is the IUPAC name of 3-ethenylhex-5-en-2-one?
The IUPAC name of 3-ethenylhex-5-en-2-one (CID 529432) is 3-ethenylhex-5-en-2-one.
What is the SMILES notation for 3-ethenylhex-5-en-2-one?
The canonical SMILES for 3-ethenylhex-5-en-2-one is C=CCC(C=C)C(C)=O.
What is the InChIKey of 3-ethenylhex-5-en-2-one?
The InChIKey is OOVROPCQEWXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-6-8(5-2)7(3)9/h4-5,8H,1-2,6H2,3H3.
What are the key properties of 3-ethenylhex-5-en-2-one?
3-ethenylhex-5-en-2-one has a molecular weight of 124.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylhex-5-en-2-one is sourced from PubChem (CID 529432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).