2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene

C20H30O — CID 143095124

IUPAC2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene
SMILESCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1C
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)14-15-21-5)12-13-20-18(3)10-7-11-19(20)4/h6,8-9,12-14,18H,7,10-11,15H2,1-5H3/b9-6+,13-12+,16-8+,17-14+
InChIKeyINILDBXMUKVDOL-XDLGABRLSA-N
MW286.46 g/mol
LogP5.77
Rot. Bonds6

About 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene

2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene (PubChem CID 143095124) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene
PubChem CID143095124
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene
SMILESCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1C
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)14-15-21-5)12-13-20-18(3)10-7-11-19(20)4/h6,8-9,12-14,18H,7,10-11,15H2,1-5H3/b9-6+,13-12+,16-8+,17-14+
InChIKeyINILDBXMUKVDOL-XDLGABRLSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene with MolForge

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Related Compounds

(2Z,4E,6E,8E)-9-(2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-amine
CID 143520371
(5E,7E,9E,11E)-12-(2,6-dimethylcyclohexen-1-yl)-6,10-dimethyldodeca-5,7,9,11-tetraen-2-one
CID 143095132
(1E,3Z,5E,7E)-8-(2,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraen-1-ol;ethane
CID 144550356
(2Z,4E)-5-(2,6-dimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal
CID 142351999
(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one
CID 143095107
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
1-methoxy-4-[(1Z,3Z,5Z,7Z)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,3,5-trimethylbenzene
CID 6440209
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane
CID 14991239
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene (CID 143095124) is 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene is COC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1C.
What is the InChIKey of 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene?
The InChIKey is INILDBXMUKVDOL-XDLGABRLSA-N. The full InChI is InChI=1S/C20H30O/c1-16(8-6-9-17(2)14-15-21-5)12-13-20-18(3)10-7-11-19(20)4/h6,8-9,12-14,18H,7,10-11,15H2,1-5H3/b9-6+,13-12+,16-8+,17-14+.
What are the key properties of 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene?
2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene has a molecular weight of 286.46 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene is sourced from PubChem (CID 143095124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).