1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene

C34H58 — CID 42608284

IUPAC1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene
SMILESC=CC(C)(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)CCC(C)C1=CC(C)(C)C(C)CC1
InChIInChI=1S/C34H58/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)14-15-28(6)29(7)17-16-27(5)25(2)3/h13,20,22,24,26-28,30-31H,1-2,7,14-19,21,23H2,3-6,8-12H3/b22-20+
InChIKeyIBJRNORNAWSUOG-LSDHQDQOSA-N
MW466.84 g/mol
LogP11.13
Rot. Bonds15

About 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene

1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene (PubChem CID 42608284) has the molecular formula C34H58 and a molecular weight of 466.84 g/mol. Its IUPAC name is 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene.

Molecular Properties

Compound Name1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene
PubChem CID42608284
Molecular FormulaC34H58
Molecular Weight466.84 g/mol
Exact Mass466.45
IUPAC Name1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene
SMILESC=CC(C)(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)CCC(C)C1=CC(C)(C)C(C)CC1
InChIInChI=1S/C34H58/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)14-15-28(6)29(7)17-16-27(5)25(2)3/h13,20,22,24,26-28,30-31H,1-2,7,14-19,21,23H2,3-6,8-12H3/b22-20+
InChIKeyIBJRNORNAWSUOG-LSDHQDQOSA-N
XLogP11.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
The IUPAC name of 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene (CID 42608284) is 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene.
What is the SMILES notation for 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
The canonical SMILES for 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene is C=CC(C)(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)CCC(C)C1=CC(C)(C)C(C)CC1.
What is the InChIKey of 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
The InChIKey is IBJRNORNAWSUOG-LSDHQDQOSA-N. The full InChI is InChI=1S/C34H58/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)14-15-28(6)29(7)17-16-27(5)25(2)3/h13,20,22,24,26-28,30-31H,1-2,7,14-19,21,23H2,3-6,8-12H3/b22-20+.
What are the key properties of 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene has a molecular weight of 466.84 g/mol, XLogP of 11.13, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6E)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene is sourced from PubChem (CID 42608284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).