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

C34H58 — CID 163040291

IUPAC(4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene
SMILESC=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC[C@@H](C)C1=CC(C)(C)[C@H](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+/t26-,27+,28+,30+,31+,34-/m0/s1
InChIKeyIBJRNORNAWSUOG-YBOTZTTGSA-N
MW466.84 g/mol
LogP11.13
Rot. Bonds15

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

(4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene (PubChem CID 163040291) has the molecular formula C34H58 and a molecular weight of 466.84 g/mol. Its IUPAC name is (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene.

Molecular Properties

Compound Name(4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene
PubChem CID163040291
Molecular FormulaC34H58
Molecular Weight466.84 g/mol
Exact Mass466.45
IUPAC Name(4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene
SMILESC=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC[C@@H](C)C1=CC(C)(C)[C@H](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+/t26-,27+,28+,30+,31+,34-/m0/s1
InChIKeyIBJRNORNAWSUOG-YBOTZTTGSA-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'}

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

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Related Compounds

Beta-Carotene
CID 5280489
Elemene
CID 12309449
Alpha-Carotene
CID 6419725
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
alpha-Camphorene
CID 101750
(+)-Taxadiene
CID 443484
Axerophthene
CID 5287722
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
epsilon-Carotene
CID 446439

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
The IUPAC name of (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene (CID 163040291) is (4R)-1-[(2R,5S,6E,8S,11R,15R)-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 (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
The canonical SMILES for (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene is C=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC[C@@H](C)C1=CC(C)(C)[C@H](C)CC1.
What is the InChIKey of (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
The InChIKey is IBJRNORNAWSUOG-YBOTZTTGSA-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+/t26-,27+,28+,30+,31+,34-/m0/s1.
What are the key properties of (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene?
(4R)-1-[(2R,5S,6E,8S,11R,15R)-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 (4R)-1-[(2R,5S,6E,8S,11R,15R)-5-ethenyl-5,8,11,15,16-pentamethyl-12-methylideneheptadeca-6,16-dien-2-yl]-3,3,4-trimethylcyclohexene is sourced from PubChem (CID 163040291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).