2,8,12-trimethyltrideca-5,7,11-trien-4-one

C16H26O — CID 54329025

IUPAC2,8,12-trimethyltrideca-5,7,11-trien-4-one
SMILESCC(C)=CCCC(C)=CC=CC(=O)CC(C)C
InChIInChI=1S/C16H26O/c1-13(2)8-6-9-15(5)10-7-11-16(17)12-14(3)4/h7-8,10-11,14H,6,9,12H2,1-5H3
InChIKeySXALYJYYGMQJTM-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.85
Rot. Bonds7

About 2,8,12-trimethyltrideca-5,7,11-trien-4-one

2,8,12-trimethyltrideca-5,7,11-trien-4-one (PubChem CID 54329025) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2,8,12-trimethyltrideca-5,7,11-trien-4-one.

Molecular Properties

Compound Name2,8,12-trimethyltrideca-5,7,11-trien-4-one
PubChem CID54329025
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2,8,12-trimethyltrideca-5,7,11-trien-4-one
SMILESCC(C)=CCCC(C)=CC=CC(=O)CC(C)C
InChIInChI=1S/C16H26O/c1-13(2)8-6-9-15(5)10-7-11-16(17)12-14(3)4/h7-8,10-11,14H,6,9,12H2,1-5H3
InChIKeySXALYJYYGMQJTM-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.85
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

6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
(3E,5Z,7Z,9E)-6,10,14-trimethylpentadeca-3,5,7,9,13-pentaen-2-one
CID 134820096
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
3,7,11-trimethyldodeca-4,6,10-trien-2-one
CID 91406530
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
CID 73229485
2,6,10,14,18,23,27,31,35-nonamethylhexatriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30,34-pentadecaene
CID 123174328
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326
3,7,11-trimethyldodeca-2,4,6,10-tetraenal
CID 549769
carbonic acid;3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaene
CID 173093653
(2E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 173398682
(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
CID 170653107
(10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 162342692

Frequently Asked Questions

What is the IUPAC name of 2,8,12-trimethyltrideca-5,7,11-trien-4-one?
The IUPAC name of 2,8,12-trimethyltrideca-5,7,11-trien-4-one (CID 54329025) is 2,8,12-trimethyltrideca-5,7,11-trien-4-one.
What is the SMILES notation for 2,8,12-trimethyltrideca-5,7,11-trien-4-one?
The canonical SMILES for 2,8,12-trimethyltrideca-5,7,11-trien-4-one is CC(C)=CCCC(C)=CC=CC(=O)CC(C)C.
What is the InChIKey of 2,8,12-trimethyltrideca-5,7,11-trien-4-one?
The InChIKey is SXALYJYYGMQJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-13(2)8-6-9-15(5)10-7-11-16(17)12-14(3)4/h7-8,10-11,14H,6,9,12H2,1-5H3.
What are the key properties of 2,8,12-trimethyltrideca-5,7,11-trien-4-one?
2,8,12-trimethyltrideca-5,7,11-trien-4-one has a molecular weight of 234.38 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,12-trimethyltrideca-5,7,11-trien-4-one is sourced from PubChem (CID 54329025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).