(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one

C11H14O — CID 12858505

IUPAC(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one
SMILESC#C/C(C)=C/C=C(\CC)C(C)=O
InChIInChI=1S/C11H14O/c1-5-9(3)7-8-11(6-2)10(4)12/h1,7-8H,6H2,2-4H3/b9-7+,11-8+
InChIKeyDECOZHZPSLXEDB-BIZFVBGRSA-N
MW162.23 g/mol
LogP2.49
Rot. Bonds3

About (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one

(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one (PubChem CID 12858505) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one.

Molecular Properties

Compound Name(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one
PubChem CID12858505
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one
SMILESC#C/C(C)=C/C=C(\CC)C(C)=O
InChIInChI=1S/C11H14O/c1-5-9(3)7-8-11(6-2)10(4)12/h1,7-8H,6H2,2-4H3/b9-7+,11-8+
InChIKeyDECOZHZPSLXEDB-BIZFVBGRSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethylpent-3-en-2-one
CID 54009630
(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one
CID 12588446
(3E,5E,7E)-8-methyldeca-3,5,7-trien-9-yn-2-one
CID 121217803
3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione
CID 71387660
(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
CID 142196087
(3Z,5E,8E,10E,12E,14Z,20Z,22E,24E,27E,29Z)-3,15,20,30-tetramethyldotriaconta-3,5,8,10,12,14,20,22,24,27,29-undecaen-1,16,18,31-tetrayne-7,26-dione
CID 10345746
(3E)-3-propylideneheptane-2,5-dione
CID 134924254
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
(E)-2,6-dimethyloct-5-en-7-yn-4-one
CID 13317826
3-ethyl-7-methylocta-3,7-dien-2-one
CID 54536933
(3E,5E)-3,5-dimethylocta-3,5-dien-1-yne
CID 24970719
butane-2,3-dione;butan-2-one
CID 158086231

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one?
The IUPAC name of (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one (CID 12858505) is (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one.
What is the SMILES notation for (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one?
The canonical SMILES for (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one is C#C/C(C)=C/C=C(\CC)C(C)=O.
What is the InChIKey of (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one?
The InChIKey is DECOZHZPSLXEDB-BIZFVBGRSA-N. The full InChI is InChI=1S/C11H14O/c1-5-9(3)7-8-11(6-2)10(4)12/h1,7-8H,6H2,2-4H3/b9-7+,11-8+.
What are the key properties of (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one?
(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one has a molecular weight of 162.23 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 (3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one is sourced from PubChem (CID 12858505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).