(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

C25H40 — CID 139583648

IUPAC(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
SMILESC=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/t23-,24-,25-/m1/s1
InChIKeyKEWHXPJNBRKPIV-UBFVSLLYSA-N
MW340.60 g/mol
LogP8.18
Rot. Bonds6

About (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene (PubChem CID 139583648) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene.

Molecular Properties

Compound Name(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
PubChem CID139583648
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
SMILESC=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/t23-,24-,25-/m1/s1
InChIKeyKEWHXPJNBRKPIV-UBFVSLLYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene?
The IUPAC name of (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene (CID 139583648) is (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene.
What is the SMILES notation for (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene?
The canonical SMILES for (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene is C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene?
The InChIKey is KEWHXPJNBRKPIV-UBFVSLLYSA-N. The full InChI is InChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/t23-,24-,25-/m1/s1.
What are the key properties of (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene?
(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene has a molecular weight of 340.60 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene is sourced from PubChem (CID 139583648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).