1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene

C18H24 — CID 11356891

IUPAC1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene
SMILESC#C/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C18H24/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h1,7-8,10,12-13H,9,11,14H2,2-5H3/b8-7+,13-12+,15-10+
InChIKeyPMSYGUNXIAPMSN-XUQUSYQGSA-N
MW240.39 g/mol
LogP5.20
Rot. Bonds3

About 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene (PubChem CID 11356891) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene
PubChem CID11356891
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene
SMILESC#C/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C18H24/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h1,7-8,10,12-13H,9,11,14H2,2-5H3/b8-7+,13-12+,15-10+
InChIKeyPMSYGUNXIAPMSN-XUQUSYQGSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene with MolForge

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Related Compounds

Beta-Carotene
CID 5280489
Torulene
CID 5281253
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
Beta-Zeacarotene
CID 5280790
7,8-Dihydro-beta-carotene
CID 16061228
Tetrahydro-beta-carotene/eta-Carotene
CID 16061254
b-Carotene
CID 46783370
Neo-beta-carotene
CID 573

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene (CID 11356891) is 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene is C#C/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene?
The InChIKey is PMSYGUNXIAPMSN-XUQUSYQGSA-N. The full InChI is InChI=1S/C18H24/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h1,7-8,10,12-13H,9,11,14H2,2-5H3/b8-7+,13-12+,15-10+.
What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene?
1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene has a molecular weight of 240.39 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5-trien-7-ynyl]cyclohexene is sourced from PubChem (CID 11356891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).