(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane

C17H26 — CID 11085600

IUPAC(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane
SMILESC=C/C=C/CC[C@H]1C[C@@H]2CCC[C@@]1(C(=C)C)C2
InChIInChI=1S/C17H26/c1-4-5-6-7-10-16-12-15-9-8-11-17(16,13-15)14(2)3/h4-6,15-16H,1-2,7-13H2,3H3/b6-5+/t15-,16-,17-/m0/s1
InChIKeyLMBNTKONCMLARK-WEFMNJOJSA-N
MW230.39 g/mol
LogP5.28
Rot. Bonds5

About (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane

(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane (PubChem CID 11085600) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane
PubChem CID11085600
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane
SMILESC=C/C=C/CC[C@H]1C[C@@H]2CCC[C@@]1(C(=C)C)C2
InChIInChI=1S/C17H26/c1-4-5-6-7-10-16-12-15-9-8-11-17(16,13-15)14(2)3/h4-6,15-16H,1-2,7-13H2,3H3/b6-5+/t15-,16-,17-/m0/s1
InChIKeyLMBNTKONCMLARK-WEFMNJOJSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane?
The IUPAC name of (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane (CID 11085600) is (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane is C=C/C=C/CC[C@H]1C[C@@H]2CCC[C@@]1(C(=C)C)C2.
What is the InChIKey of (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane?
The InChIKey is LMBNTKONCMLARK-WEFMNJOJSA-N. The full InChI is InChI=1S/C17H26/c1-4-5-6-7-10-16-12-15-9-8-11-17(16,13-15)14(2)3/h4-6,15-16H,1-2,7-13H2,3H3/b6-5+/t15-,16-,17-/m0/s1.
What are the key properties of (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane?
(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane has a molecular weight of 230.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane is sourced from PubChem (CID 11085600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).