2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene

C23H36 — CID 134886637

IUPAC2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene
SMILESC#CCC/C=C(\C)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H36/c1-7-8-9-12-19(2)13-10-14-20(3)16-17-22-21(4)15-11-18-23(22,5)6/h1,12,14H,8-11,13,15-18H2,2-6H3/b19-12+,20-14+
InChIKeyJHDJYSXMWQNVTM-LCAIAVFMSA-N
MW312.54 g/mol
LogP7.38
Rot. Bonds8

About 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene

2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene (PubChem CID 134886637) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene
PubChem CID134886637
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene
SMILESC#CCC/C=C(\C)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H36/c1-7-8-9-12-19(2)13-10-14-20(3)16-17-22-21(4)15-11-18-23(22,5)6/h1,12,14H,8-11,13,15-18H2,2-6H3/b19-12+,20-14+
InChIKeyJHDJYSXMWQNVTM-LCAIAVFMSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene with MolForge

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Related Compounds

(1R,7E,11Z)-(-)-verticilla-4(20),7,11-triene
CID 15939524
2,4,4,6,6,8,8-Heptamethyl-2-nonene
CID 566183
Verticilla-3,7,12(13)-triene
CID 101382707
6-Tridecene, 2,2,4,10,12,12-hexamethyl-7-(3,5,5-trimethylhexyl)-
CID 298065
(3E,7E)-dolathalia-3,7,11-triene
CID 129320436
Sobralene
CID 171037428
(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
CID 118730783
(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
CID 118730784
4,8,11,12,15-Pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
CID 73097387
4,8,12,15,15-Pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene
CID 73115868
4,14,15,15-Tetramethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-diene
CID 73200960
(4E,8E,11S)-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-triene
CID 135082972

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene (CID 134886637) is 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene is C#CCC/C=C(\C)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene?
The InChIKey is JHDJYSXMWQNVTM-LCAIAVFMSA-N. The full InChI is InChI=1S/C23H36/c1-7-8-9-12-19(2)13-10-14-20(3)16-17-22-21(4)15-11-18-23(22,5)6/h1,12,14H,8-11,13,15-18H2,2-6H3/b19-12+,20-14+.
What are the key properties of 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene?
2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene has a molecular weight of 312.54 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 134886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).