3-ethylpent-3-en-2-one

C7H12O — CID 54009630

IUPAC3-ethylpent-3-en-2-one
SMILESCC=C(CC)C(C)=O
InChIInChI=1S/C7H12O/c1-4-7(5-2)6(3)8/h4H,5H2,1-3H3
InChIKeyKRJQGIMOLPOGQY-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds2

About 3-ethylpent-3-en-2-one

3-ethylpent-3-en-2-one (PubChem CID 54009630) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3-ethylpent-3-en-2-one.

Molecular Properties

Compound Name3-ethylpent-3-en-2-one
PubChem CID54009630
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3-ethylpent-3-en-2-one
SMILESCC=C(CC)C(C)=O
InChIInChI=1S/C7H12O/c1-4-7(5-2)6(3)8/h4H,5H2,1-3H3
InChIKeyKRJQGIMOLPOGQY-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
azanium 2-ethylbut-2-enoate
CID 141087619
(2E,4E)-4-ethyl-3-methylhexa-2,4-dienamide
CID 14329806
(Z)-3-acetylpent-3-enamide
CID 154977238
(E)-2-ethyl-N,N-dimethylbut-2-enamide
CID 143612571
(E)-3-benzylpent-3-en-2-one
CID 10821122
(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one
CID 12858505
3-ethyl-7-methylocta-3,7-dien-2-one
CID 54536933
(Z)-N,2-diethyl-N-methylbut-2-enamide
CID 172631579
3-ethyl-6-methylhept-2-en-4-one
CID 103447291
butane-2,3-dione;butan-2-one
CID 158086231
(Z)-3-methylpent-3-en-2-one;pentane
CID 54554891

Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-3-en-2-one?
The IUPAC name of 3-ethylpent-3-en-2-one (CID 54009630) is 3-ethylpent-3-en-2-one.
What is the SMILES notation for 3-ethylpent-3-en-2-one?
The canonical SMILES for 3-ethylpent-3-en-2-one is CC=C(CC)C(C)=O.
What is the InChIKey of 3-ethylpent-3-en-2-one?
The InChIKey is KRJQGIMOLPOGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-7(5-2)6(3)8/h4H,5H2,1-3H3.
What are the key properties of 3-ethylpent-3-en-2-one?
3-ethylpent-3-en-2-one has a molecular weight of 112.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-3-en-2-one is sourced from PubChem (CID 54009630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).