4-(cyclohepten-1-yl)but-3-yn-1-ol

C11H16O — CID 134894336

IUPAC4-(cyclohepten-1-yl)but-3-yn-1-ol
SMILESOCCC#CC1=CCCCCC1
InChIInChI=1S/C11H16O/c12-10-6-5-9-11-7-3-1-2-4-8-11/h7,12H,1-4,6,8,10H2
InChIKeyWGSQVMWNHCJJAV-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.26
Rot. Bonds1

About 4-(cyclohepten-1-yl)but-3-yn-1-ol

4-(cyclohepten-1-yl)but-3-yn-1-ol (PubChem CID 134894336) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-(cyclohepten-1-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(cyclohepten-1-yl)but-3-yn-1-ol
PubChem CID134894336
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-(cyclohepten-1-yl)but-3-yn-1-ol
SMILESOCCC#CC1=CCCCCC1
InChIInChI=1S/C11H16O/c12-10-6-5-9-11-7-3-1-2-4-8-11/h7,12H,1-4,6,8,10H2
InChIKeyWGSQVMWNHCJJAV-UHFFFAOYSA-N
XLogP2.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohepten-1-yl)but-3-yn-1-ol?
The IUPAC name of 4-(cyclohepten-1-yl)but-3-yn-1-ol (CID 134894336) is 4-(cyclohepten-1-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(cyclohepten-1-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(cyclohepten-1-yl)but-3-yn-1-ol is OCCC#CC1=CCCCCC1.
What is the InChIKey of 4-(cyclohepten-1-yl)but-3-yn-1-ol?
The InChIKey is WGSQVMWNHCJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c12-10-6-5-9-11-7-3-1-2-4-8-11/h7,12H,1-4,6,8,10H2.
What are the key properties of 4-(cyclohepten-1-yl)but-3-yn-1-ol?
4-(cyclohepten-1-yl)but-3-yn-1-ol has a molecular weight of 164.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohepten-1-yl)but-3-yn-1-ol is sourced from PubChem (CID 134894336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).