(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one

C17H28O — CID 91460202

IUPAC(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one
SMILESCC(=O)/C=C/C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C17H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(5)18/h8,10,12-13,16H,6-7,9,11H2,1-5H3/b13-12+,15-10?
InChIKeyKYNWITURMVLLHF-NQKZQFAOSA-N
MW248.41 g/mol
LogP5.24
Rot. Bonds8

About (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one

(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one (PubChem CID 91460202) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one.

Molecular Properties

Compound Name(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one
PubChem CID91460202
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one
SMILESCC(=O)/C=C/C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C17H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(5)18/h8,10,12-13,16H,6-7,9,11H2,1-5H3/b13-12+,15-10?
InChIKeyKYNWITURMVLLHF-NQKZQFAOSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.24
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'}

Analyze (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6E,11E)-2,6,10-trimethyltrideca-2,6,11-triene
CID 148658393
(10S)-2,6,10-trimethyltrideca-2,6,11-triene
CID 57030104
(6E,11E,18E)-2,6,10,19,23-pentamethyl-15-methylidenetetracosa-2,6,11,18,22-pentaene
CID 162475328
(3S)-N,N-diethyl-3,7,11-trimethyldodeca-1,6,10-trien-1-amine
CID 123394667
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(7E)-2,4,8,12-tetramethyltrideca-7,11-dien-3-one
CID 20591839
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
(6E,10E,14E,18E,22E,26Z,30E,34E,38E,42E,46Z,50E,54E,58E,62E,66E,70E,74Z)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
CID 11818896
(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42,46-undecaen-1-ol
CID 91820232
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
CID 139698175
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-henicosaen-1-ol
CID 139698181
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411

Frequently Asked Questions

What is the IUPAC name of (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one?
The IUPAC name of (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one (CID 91460202) is (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one.
What is the SMILES notation for (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one?
The canonical SMILES for (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one is CC(=O)/C=C/C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one?
The InChIKey is KYNWITURMVLLHF-NQKZQFAOSA-N. The full InChI is InChI=1S/C17H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(5)18/h8,10,12-13,16H,6-7,9,11H2,1-5H3/b13-12+,15-10?.
What are the key properties of (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one?
(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one has a molecular weight of 248.41 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one is sourced from PubChem (CID 91460202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).