1-buta-1,3-diynylcyclohexan-1-ol

C10H12O — CID 12590159

IUPAC1-buta-1,3-diynylcyclohexan-1-ol
SMILESC#CC#CC1(O)CCCCC1
InChIInChI=1S/C10H12O/c1-2-3-7-10(11)8-5-4-6-9-10/h1,11H,4-6,8-9H2
InChIKeyGVKDEFSLEGKLQX-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.32
Rot. Bonds

About 1-buta-1,3-diynylcyclohexan-1-ol

1-buta-1,3-diynylcyclohexan-1-ol (PubChem CID 12590159) has the molecular formula C10H12O and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-buta-1,3-diynylcyclohexan-1-ol.

Molecular Properties

Compound Name1-buta-1,3-diynylcyclohexan-1-ol
PubChem CID12590159
Molecular FormulaC10H12O
Molecular Weight148.21 g/mol
Exact Mass148.09
IUPAC Name1-buta-1,3-diynylcyclohexan-1-ol
SMILESC#CC#CC1(O)CCCCC1
InChIInChI=1S/C10H12O/c1-2-3-7-10(11)8-5-4-6-9-10/h1,11H,4-6,8-9H2
InChIKeyGVKDEFSLEGKLQX-UHFFFAOYSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-buta-1,3-diynylcyclohexan-1-ol 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 1-buta-1,3-diynylcyclohexan-1-ol?
The IUPAC name of 1-buta-1,3-diynylcyclohexan-1-ol (CID 12590159) is 1-buta-1,3-diynylcyclohexan-1-ol.
What is the SMILES notation for 1-buta-1,3-diynylcyclohexan-1-ol?
The canonical SMILES for 1-buta-1,3-diynylcyclohexan-1-ol is C#CC#CC1(O)CCCCC1.
What is the InChIKey of 1-buta-1,3-diynylcyclohexan-1-ol?
The InChIKey is GVKDEFSLEGKLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-2-3-7-10(11)8-5-4-6-9-10/h1,11H,4-6,8-9H2.
What are the key properties of 1-buta-1,3-diynylcyclohexan-1-ol?
1-buta-1,3-diynylcyclohexan-1-ol has a molecular weight of 148.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynylcyclohexan-1-ol is sourced from PubChem (CID 12590159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).