(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one

C42H60O2 — CID 157286285

IUPAC(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
SMILESCC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C.CC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C
InChIInChI=1S/2C21H30O/c2*1-16(9-7-10-17(2)15-19(4)22)12-13-20-18(3)11-8-14-21(20,5)6/h2*7,9-10,12-13,15H,8,11,14H2,1-6H3/b2*10-7+,13-12+,16-9-,17-15+
InChIKeyBAGRFEOSVOVJML-GSQRCXHPSA-N
MW596.94 g/mol
LogP12.21
Rot. Bonds10

About (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one

(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one (PubChem CID 157286285) has the molecular formula C42H60O2 and a molecular weight of 596.94 g/mol. Its IUPAC name is (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
PubChem CID157286285
Molecular FormulaC42H60O2
Molecular Weight596.94 g/mol
Exact Mass596.46
IUPAC Name(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
SMILESCC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C.CC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C
InChIInChI=1S/2C21H30O/c2*1-16(9-7-10-17(2)15-19(4)22)12-13-20-18(3)11-8-14-21(20,5)6/h2*7,9-10,12-13,15H,8,11,14H2,1-6H3/b2*10-7+,13-12+,16-9-,17-15+
InChIKeyBAGRFEOSVOVJML-GSQRCXHPSA-N
XLogP12.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
sodium (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392324
(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-amine
CID 171500349
(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one
CID 21018382

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
The IUPAC name of (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one (CID 157286285) is (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one.
What is the SMILES notation for (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
The canonical SMILES for (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one is CC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C.CC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C.
What is the InChIKey of (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
The InChIKey is BAGRFEOSVOVJML-GSQRCXHPSA-N. The full InChI is InChI=1S/2C21H30O/c2*1-16(9-7-10-17(2)15-19(4)22)12-13-20-18(3)11-8-14-21(20,5)6/h2*7,9-10,12-13,15H,8,11,14H2,1-6H3/b2*10-7+,13-12+,16-9-,17-15+.
What are the key properties of (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one?
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one has a molecular weight of 596.94 g/mol, XLogP of 12.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one is sourced from PubChem (CID 157286285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).