(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene

C25H40 — CID 139589960

IUPAC(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2
InChIInChI=1S/C25H40/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-17-25(6)23-16-15-22(5)24(25)18-23/h10,12,14-15,23-24H,7-9,11,13,16-18H2,1-6H3/b20-12+,21-14+/t23-,24-,25+/m0/s1
InChIKeyVJINTGNFGLYKKX-LMVZUQRVSA-N
MW340.60 g/mol
LogP8.18
Rot. Bonds9

About (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene

(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene (PubChem CID 139589960) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene
PubChem CID139589960
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2
InChIInChI=1S/C25H40/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-17-25(6)23-16-15-22(5)24(25)18-23/h10,12,14-15,23-24H,7-9,11,13,16-18H2,1-6H3/b20-12+,21-14+/t23-,24-,25+/m0/s1
InChIKeyVJINTGNFGLYKKX-LMVZUQRVSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene (CID 139589960) is (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2.
What is the InChIKey of (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene?
The InChIKey is VJINTGNFGLYKKX-LMVZUQRVSA-N. The full InChI is InChI=1S/C25H40/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-17-25(6)23-16-15-22(5)24(25)18-23/h10,12,14-15,23-24H,7-9,11,13,16-18H2,1-6H3/b20-12+,21-14+/t23-,24-,25+/m0/s1.
What are the key properties of (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene?
(1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene has a molecular weight of 340.60 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 139589960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).