(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one

C21H36O — CID 167089610

IUPAC(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
SMILESCC(=O)CCCCC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C21H36O/c1-17(11-8-6-7-9-13-19(3)22)14-15-20-18(2)12-10-16-21(20,4)5/h11H,6-10,12-16H2,1-5H3/b17-11+
InChIKeyWVXKSYMIHCFTDB-GZTJUZNOSA-N
MW304.52 g/mol
LogP6.78
Rot. Bonds9

About (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one

(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one (PubChem CID 167089610) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one.

Molecular Properties

Compound Name(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
PubChem CID167089610
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
SMILESCC(=O)CCCCC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C21H36O/c1-17(11-8-6-7-9-13-19(3)22)14-15-20-18(2)12-10-16-21(20,4)5/h11H,6-10,12-16H2,1-5H3/b17-11+
InChIKeyWVXKSYMIHCFTDB-GZTJUZNOSA-N
XLogP6.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene
CID 89188416
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
CID 163046071
4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
CID 70362885
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866

Frequently Asked Questions

What is the IUPAC name of (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one?
The IUPAC name of (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one (CID 167089610) is (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one.
What is the SMILES notation for (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one?
The canonical SMILES for (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one is CC(=O)CCCCC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one?
The InChIKey is WVXKSYMIHCFTDB-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H36O/c1-17(11-8-6-7-9-13-19(3)22)14-15-20-18(2)12-10-16-21(20,4)5/h11H,6-10,12-16H2,1-5H3/b17-11+.
What are the key properties of (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one?
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one has a molecular weight of 304.52 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one is sourced from PubChem (CID 167089610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).