(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol

C12H18O — CID 71416520

IUPAC(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol
SMILESCCCC[C@@H]1C=CC=C[C@@H](O)C=C1
InChIInChI=1S/C12H18O/c1-2-3-6-11-7-4-5-8-12(13)10-9-11/h4-5,7-13H,2-3,6H2,1H3/t11-,12-/m1/s1
InChIKeyDFCHMRTVIYXYMT-VXGBXAGGSA-N
MW178.27 g/mol
LogP2.84
Rot. Bonds3

About (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol

(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol (PubChem CID 71416520) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol.

Molecular Properties

Compound Name(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol
PubChem CID71416520
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol
SMILESCCCC[C@@H]1C=CC=C[C@@H](O)C=C1
InChIInChI=1S/C12H18O/c1-2-3-6-11-7-4-5-8-12(13)10-9-11/h4-5,7-13H,2-3,6H2,1H3/t11-,12-/m1/s1
InChIKeyDFCHMRTVIYXYMT-VXGBXAGGSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,6R)-6-butylcycloocta-2,4,7-trien-1-ol?
The IUPAC name of (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol (CID 71416520) is (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol.
What is the SMILES notation for (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol?
The canonical SMILES for (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol is CCCC[C@@H]1C=CC=C[C@@H](O)C=C1.
What is the InChIKey of (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol?
The InChIKey is DFCHMRTVIYXYMT-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-6-11-7-4-5-8-12(13)10-9-11/h4-5,7-13H,2-3,6H2,1H3/t11-,12-/m1/s1.
What are the key properties of (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol?
(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol is sourced from PubChem (CID 71416520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).