9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one

C19H32O — CID 54128642

IUPAC9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one
SMILESCCC(=O)C=C(C)C=CCC(CC)CCC=C(C)CC
InChIInChI=1S/C19H32O/c1-6-16(4)11-9-13-18(7-2)14-10-12-17(5)15-19(20)8-3/h10-12,15,18H,6-9,13-14H2,1-5H3
InChIKeyNSSUCIVXXNHLJG-UHFFFAOYSA-N
MW276.46 g/mol
LogP6.02
Rot. Bonds10

About 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one

9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one (PubChem CID 54128642) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one.

Molecular Properties

Compound Name9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one
PubChem CID54128642
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one
SMILESCCC(=O)C=C(C)C=CCC(CC)CCC=C(C)CC
InChIInChI=1S/C19H32O/c1-6-16(4)11-9-13-18(7-2)14-10-12-17(5)15-19(20)8-3/h10-12,15,18H,6-9,13-14H2,1-5H3
InChIKeyNSSUCIVXXNHLJG-UHFFFAOYSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-3-ethyl-7-methylnon-6-enoic acid
CID 87408150
3-ethyl-7-methylnon-6-enoic acid
CID 118483978
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 21437578
7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
(E,3S)-7-methylnon-6-en-3-ol
CID 14103265
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate
CID 156896263
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
[(E,3S)-6-methyloct-5-en-3-yl] acetate
CID 102063309
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one?
The IUPAC name of 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one (CID 54128642) is 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one.
What is the SMILES notation for 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one?
The canonical SMILES for 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one is CCC(=O)C=C(C)C=CCC(CC)CCC=C(C)CC.
What is the InChIKey of 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one?
The InChIKey is NSSUCIVXXNHLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-6-16(4)11-9-13-18(7-2)14-10-12-17(5)15-19(20)8-3/h10-12,15,18H,6-9,13-14H2,1-5H3.
What are the key properties of 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one?
9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one has a molecular weight of 276.46 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one is sourced from PubChem (CID 54128642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).