3-ethylidenehept-4-en-2-one

C9H14O — CID 123873548

IUPAC3-ethylidenehept-4-en-2-one
SMILESCC=C(C=CCC)C(C)=O
InChIInChI=1S/C9H14O/c1-4-6-7-9(5-2)8(3)10/h5-7H,4H2,1-3H3
InChIKeyCQVUQIUAKUEKOP-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.49
Rot. Bonds3

About 3-ethylidenehept-4-en-2-one

3-ethylidenehept-4-en-2-one (PubChem CID 123873548) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-ethylidenehept-4-en-2-one.

Molecular Properties

Compound Name3-ethylidenehept-4-en-2-one
PubChem CID123873548
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-ethylidenehept-4-en-2-one
SMILESCC=C(C=CCC)C(C)=O
InChIInChI=1S/C9H14O/c1-4-6-7-9(5-2)8(3)10/h5-7H,4H2,1-3H3
InChIKeyCQVUQIUAKUEKOP-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,2Z)-N-acetyl-2-ethylidenehex-3-enamide
CID 163760417
(4E,5Z)-4-ethylidene-2,3-dimethylocta-2,5-diene
CID 142428664
(Z,2E)-N-(aminomethyl)-2-ethylidenehex-3-enamide
CID 118029945
ethane;(Z,2E)-2-ethylidene-N-propan-2-ylhex-3-enamide
CID 166462652
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
5-ethylidene-3,8-dimethyl-6-methylidenedodeca-3,7,9-trien-2-one
CID 123766592
S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate
CID 142608839
(E)-pent-2-enoic acid
CID 638122
(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene
CID 144806121
(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
CID 143046448
acetic acid;(Z)-hex-3-ene
CID 87142970
pent-2-enoic acid;hydrochloride
CID 156883966

Frequently Asked Questions

What is the IUPAC name of 3-ethylidenehept-4-en-2-one?
The IUPAC name of 3-ethylidenehept-4-en-2-one (CID 123873548) is 3-ethylidenehept-4-en-2-one.
What is the SMILES notation for 3-ethylidenehept-4-en-2-one?
The canonical SMILES for 3-ethylidenehept-4-en-2-one is CC=C(C=CCC)C(C)=O.
What is the InChIKey of 3-ethylidenehept-4-en-2-one?
The InChIKey is CQVUQIUAKUEKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-7-9(5-2)8(3)10/h5-7H,4H2,1-3H3.
What are the key properties of 3-ethylidenehept-4-en-2-one?
3-ethylidenehept-4-en-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidenehept-4-en-2-one is sourced from PubChem (CID 123873548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).