3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol

C15H26O — CID 151332612

IUPAC3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol
SMILESCCCCCC(C)C1=CC(C)(O)C(C)C=C1
InChIInChI=1S/C15H26O/c1-5-6-7-8-12(2)14-10-9-13(3)15(4,16)11-14/h9-13,16H,5-8H2,1-4H3
InChIKeyOITQKPJYIALERD-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.09
Rot. Bonds5

About 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol

3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol (PubChem CID 151332612) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol
PubChem CID151332612
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol
SMILESCCCCCC(C)C1=CC(C)(O)C(C)C=C1
InChIInChI=1S/C15H26O/c1-5-6-7-8-12(2)14-10-9-13(3)15(4,16)11-14/h9-13,16H,5-8H2,1-4H3
InChIKeyOITQKPJYIALERD-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol (CID 151332612) is 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol is CCCCCC(C)C1=CC(C)(O)C(C)C=C1.
What is the InChIKey of 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol?
The InChIKey is OITQKPJYIALERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-5-6-7-8-12(2)14-10-9-13(3)15(4,16)11-14/h9-13,16H,5-8H2,1-4H3.
What are the key properties of 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol?
3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol has a molecular weight of 222.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 151332612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).