2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene

C20H28 — CID 166449506

IUPAC2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene
SMILESC#CC(C)CC#CC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h1,13-14,16-17H,9-10,12,15H2,2-6H3/b14-13+
InChIKeyXDUKWTSGTJKKLK-BUHFOSPRSA-N
MW268.44 g/mol
LogP5.37
Rot. Bonds3

About 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene

2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene (PubChem CID 166449506) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene
PubChem CID166449506
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene
SMILESC#CC(C)CC#CC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h1,13-14,16-17H,9-10,12,15H2,2-6H3/b14-13+
InChIKeyXDUKWTSGTJKKLK-BUHFOSPRSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Axerophthene
CID 5287722
1,3,3-trimethyl-2-((1E,3E)-3-methylpenta-1,3-dien-1-yl)cyclohexene
CID 15143646
alpha-Elemene
CID 80048
2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaenyl]-1,3,3-trimethylcyclohexene
CID 131751816
Megastigmatriene
CID 6430908
1',2'-Dihydro-gamma-carotene
CID 16061276
2-[(1E,3E,5E)-3,7-dimethylnona-1,3,5,8-tetraenyl]-1,3,3-trimethylcyclohexene
CID 445186
1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
CID 11823060
2-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 21304177
15,15' Didehydro-beta-carotene
CID 21598333
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene
CID 100983893
(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
CID 118730784

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene (CID 166449506) is 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene is C#CC(C)CC#CC(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene?
The InChIKey is XDUKWTSGTJKKLK-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h1,13-14,16-17H,9-10,12,15H2,2-6H3/b14-13+.
What are the key properties of 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene?
2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene has a molecular weight of 268.44 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,7-dimethylnon-1-en-4,8-diynyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 166449506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).