(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one

C13H22O — CID 15511121

IUPAC(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one
SMILESC/C=C/C(=O)/C(C)=C(\CC)C(C)CC
InChIInChI=1S/C13H22O/c1-6-9-13(14)11(5)12(8-3)10(4)7-2/h6,9-10H,7-8H2,1-5H3/b9-6+,12-11+
InChIKeyVQVYPHCGDGCYJZ-SQXBUMSNSA-N
MW194.32 g/mol
LogP3.90
Rot. Bonds5

About (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one

(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one (PubChem CID 15511121) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one
PubChem CID15511121
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one
SMILESC/C=C/C(=O)/C(C)=C(\CC)C(C)CC
InChIInChI=1S/C13H22O/c1-6-9-13(14)11(5)12(8-3)10(4)7-2/h6,9-10H,7-8H2,1-5H3/b9-6+,12-11+
InChIKeyVQVYPHCGDGCYJZ-SQXBUMSNSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.90
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

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CID 11008539
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(3-methyl-2-oxopentyl) (E)-but-2-enoate
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butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
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(Z)-5-(methylamino)hept-2-en-4-one
CID 123783043
(E)-N-[(2R)-butan-2-yl]but-2-enamide
CID 55299648
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174
2-ethylidene-3-methylpentanoic acid
CID 53446763
but-2-enyl 2-methylbutanoate
CID 3024251
3-methylpentan-2-yl but-2-enoate
CID 86762558
(2E,4Z,7E,11E)-8-butan-2-yl-3-(1-fluoroethyl)-7,11,14-trimethyl-6-methylidenepentadeca-2,4,7,11,13-pentaene
CID 167046089

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one?
The IUPAC name of (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one (CID 15511121) is (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one is C/C=C/C(=O)/C(C)=C(\CC)C(C)CC.
What is the InChIKey of (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one?
The InChIKey is VQVYPHCGDGCYJZ-SQXBUMSNSA-N. The full InChI is InChI=1S/C13H22O/c1-6-9-13(14)11(5)12(8-3)10(4)7-2/h6,9-10H,7-8H2,1-5H3/b9-6+,12-11+.
What are the key properties of (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one?
(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one has a molecular weight of 194.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one is sourced from PubChem (CID 15511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).