(E,3E)-3-ethylidene-6-methylhept-4-en-2-one

C10H16O — CID 91250506

IUPAC(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
SMILESC/C=C(\C=C\C(C)C)C(C)=O
InChIInChI=1S/C10H16O/c1-5-10(9(4)11)7-6-8(2)3/h5-8H,1-4H3/b7-6+,10-5+
InChIKeyXHFRDVIDJOATIZ-XYLIHAQWSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds3

About (E,3E)-3-ethylidene-6-methylhept-4-en-2-one

(E,3E)-3-ethylidene-6-methylhept-4-en-2-one (PubChem CID 91250506) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (E,3E)-3-ethylidene-6-methylhept-4-en-2-one.

Molecular Properties

Compound Name(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
PubChem CID91250506
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
SMILESC/C=C(\C=C\C(C)C)C(C)=O
InChIInChI=1S/C10H16O/c1-5-10(9(4)11)7-6-8(2)3/h5-8H,1-4H3/b7-6+,10-5+
InChIKeyXHFRDVIDJOATIZ-XYLIHAQWSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.73
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

(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
CID 143046448
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(Z,5E)-5-ethylidene-1,1,1-trifluoro-8-methylnon-6-ene-2,4-dione
CID 143087164
3-ethylidenehept-4-en-2-one
CID 123873548
(Z,4E)-7-amino-4-ethylideneoct-5-en-3-one
CID 143381633
(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
CID 171377981
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
CID 161014897
2,5-dimethylhex-3-enoic acid
CID 86132699
(4Z)-2,6-dimethylhepta-2,4-dien-3-ol
CID 143340154
2-ethylidene-5,6,6-trimethylhept-3-enoic acid
CID 90759385
[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl] (Z,2E)-5-methyl-2-propylidenehex-3-enoate
CID 143376285

Frequently Asked Questions

What is the IUPAC name of (E,3E)-3-ethylidene-6-methylhept-4-en-2-one?
The IUPAC name of (E,3E)-3-ethylidene-6-methylhept-4-en-2-one (CID 91250506) is (E,3E)-3-ethylidene-6-methylhept-4-en-2-one.
What is the SMILES notation for (E,3E)-3-ethylidene-6-methylhept-4-en-2-one?
The canonical SMILES for (E,3E)-3-ethylidene-6-methylhept-4-en-2-one is C/C=C(\C=C\C(C)C)C(C)=O.
What is the InChIKey of (E,3E)-3-ethylidene-6-methylhept-4-en-2-one?
The InChIKey is XHFRDVIDJOATIZ-XYLIHAQWSA-N. The full InChI is InChI=1S/C10H16O/c1-5-10(9(4)11)7-6-8(2)3/h5-8H,1-4H3/b7-6+,10-5+.
What are the key properties of (E,3E)-3-ethylidene-6-methylhept-4-en-2-one?
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-ethylidene-6-methylhept-4-en-2-one is sourced from PubChem (CID 91250506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).