2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one

C21H32O — CID 139438486

IUPAC2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one
SMILESCC(C)=CCCC(C)CCCC(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H32O/c1-16(2)8-6-9-17(3)10-7-11-19(5)21(22)20-14-12-18(4)13-15-20/h8,12-15,17,19H,6-7,9-11H2,1-5H3
InChIKeyHHTSHZCPYSHIHF-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.37
Rot. Bonds9

About 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one

2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one (PubChem CID 139438486) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one.

Molecular Properties

Compound Name2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one
PubChem CID139438486
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one
SMILESCC(C)=CCCC(C)CCCC(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H32O/c1-16(2)8-6-9-17(3)10-7-11-19(5)21(22)20-14-12-18(4)13-15-20/h8,12-15,17,19H,6-7,9-11H2,1-5H3
InChIKeyHHTSHZCPYSHIHF-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547
2,6,10-trimethylundec-2-ene
CID 14805750
2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
(Z)-10-hydroxy-4,8-dimethyl-1-(4-methylphenyl)dec-4-en-1-one
CID 140821196
4,8,13,17-tetramethyloctadec-16-ene-2,11-dione
CID 87880909
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate
CID 130181143
N'-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N-(4-methylphenyl)oxamide
CID 9180117
2,6-dimethyl-10-(trideuteriomethyl)dodec-2-ene
CID 11252860
5,9-dimethyldeca-1,8-diene
CID 12578605
8,12-dimethyltridec-11-en-4-one
CID 71359316
(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one
CID 162691827

Frequently Asked Questions

What is the IUPAC name of 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one?
The IUPAC name of 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one (CID 139438486) is 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one.
What is the SMILES notation for 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one?
The canonical SMILES for 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one is CC(C)=CCCC(C)CCCC(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one?
The InChIKey is HHTSHZCPYSHIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-16(2)8-6-9-17(3)10-7-11-19(5)21(22)20-14-12-18(4)13-15-20/h8,12-15,17,19H,6-7,9-11H2,1-5H3.
What are the key properties of 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one?
2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one has a molecular weight of 300.49 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one is sourced from PubChem (CID 139438486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).