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

C30H42 — CID 100983893

IUPAC1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene
SMILESCC(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C30H42/c1-24(2)14-11-17-25(3)15-9-10-16-26(4)18-12-19-27(5)21-22-29-28(6)20-13-23-30(29,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,17-11+,18-12+,22-21+,25-15+,26-16+,27-19+
InChIKeyHNRGUVICPOTIFA-VNDBSRAXSA-N
MW402.67 g/mol
LogP9.54
Rot. Bonds8

About 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

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 (PubChem CID 100983893) has the molecular formula C30H42 and a molecular weight of 402.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene
PubChem CID100983893
Molecular FormulaC30H42
Molecular Weight402.67 g/mol
Exact Mass402.33
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene
SMILESCC(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C30H42/c1-24(2)14-11-17-25(3)15-9-10-16-26(4)18-12-19-27(5)21-22-29-28(6)20-13-23-30(29,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,17-11+,18-12+,22-21+,25-15+,26-16+,27-19+
InChIKeyHNRGUVICPOTIFA-VNDBSRAXSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Beta-Carotene
CID 5280489
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
alpha-Camphorene
CID 101750
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
Sesquiphellandrene
CID 519764
delta-Selinene
CID 520383
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=C/C=C/C(C)=C/C=C/C=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,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene?
The InChIKey is HNRGUVICPOTIFA-VNDBSRAXSA-N. The full InChI is InChI=1S/C30H42/c1-24(2)14-11-17-25(3)15-9-10-16-26(4)18-12-19-27(5)21-22-29-28(6)20-13-23-30(29,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,17-11+,18-12+,22-21+,25-15+,26-16+,27-19+.
What are the key properties of 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?
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 has a molecular weight of 402.67 g/mol, XLogP of 9.54, 8 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,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene is sourced from PubChem (CID 100983893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).