6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene

C40H68 — CID 169410412

IUPAC6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)C/C=C/C(C)CCCCC(C)CCCC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C40H68/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h14-15,18,22,24,26,28-30,33-34,36-37,39H,11-13,16-17,19-21,23,25,27,31H2,1-10H3/b22-14+,26-15+,30-29+,35-24+
InChIKeyNODWJQPJCDDZBY-YMVOFPGCSA-N
MW548.98 g/mol
LogP13.40
Rot. Bonds19

About 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene

6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene (PubChem CID 169410412) has the molecular formula C40H68 and a molecular weight of 548.98 g/mol. Its IUPAC name is 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene
PubChem CID169410412
Molecular FormulaC40H68
Molecular Weight548.98 g/mol
Exact Mass548.53
IUPAC Name6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)C/C=C/C(C)CCCCC(C)CCCC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C40H68/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h14-15,18,22,24,26,28-30,33-34,36-37,39H,11-13,16-17,19-21,23,25,27,31H2,1-10H3/b22-14+,26-15+,30-29+,35-24+
InChIKeyNODWJQPJCDDZBY-YMVOFPGCSA-N
XLogP13.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 513.40
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': 'polyene', 'substructure': 'N/A'}

Analyze 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene with MolForge

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Related Compounds

Beta-Carotene
CID 5280489
Beta-Phellandrene
CID 11142
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
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
(-)-beta-Phellandrene
CID 443161
Sesquiphellandrene
CID 519764
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene (CID 169410412) is 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene is CC(C)=CCC/C(C)=C/C=C/C(C)C/C=C/C(C)CCCCC(C)CCCC(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene?
The InChIKey is NODWJQPJCDDZBY-YMVOFPGCSA-N. The full InChI is InChI=1S/C40H68/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h14-15,18,22,24,26,28-30,33-34,36-37,39H,11-13,16-17,19-21,23,25,27,31H2,1-10H3/b22-14+,26-15+,30-29+,35-24+.
What are the key properties of 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene?
6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene has a molecular weight of 548.98 g/mol, XLogP of 13.40, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,13E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,13,17,19,23-pentaenyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 169410412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).