butane;hex-2-yne-1,1-diol

C10H20O2 — CID 87306725

IUPACbutane;hex-2-yne-1,1-diol
SMILESCCCC.CCCC#CC(O)O
InChIInChI=1S/C6H10O2.C4H10/c1-2-3-4-5-6(7)8;1-3-4-2/h6-8H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyYHWXKWYTRWNYNY-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.91
Rot. Bonds2

About butane;hex-2-yne-1,1-diol

butane;hex-2-yne-1,1-diol (PubChem CID 87306725) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is butane;hex-2-yne-1,1-diol.

Molecular Properties

Compound Namebutane;hex-2-yne-1,1-diol
PubChem CID87306725
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namebutane;hex-2-yne-1,1-diol
SMILESCCCC.CCCC#CC(O)O
InChIInChI=1S/C6H10O2.C4H10/c1-2-3-4-5-6(7)8;1-3-4-2/h6-8H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyYHWXKWYTRWNYNY-UHFFFAOYSA-N
XLogP1.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butane;hex-2-yne-1,1-diol 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 butane;hex-2-yne-1,1-diol?
The IUPAC name of butane;hex-2-yne-1,1-diol (CID 87306725) is butane;hex-2-yne-1,1-diol.
What is the SMILES notation for butane;hex-2-yne-1,1-diol?
The canonical SMILES for butane;hex-2-yne-1,1-diol is CCCC.CCCC#CC(O)O.
What is the InChIKey of butane;hex-2-yne-1,1-diol?
The InChIKey is YHWXKWYTRWNYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H10/c1-2-3-4-5-6(7)8;1-3-4-2/h6-8H,2-3H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;hex-2-yne-1,1-diol?
butane;hex-2-yne-1,1-diol has a molecular weight of 172.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hex-2-yne-1,1-diol is sourced from PubChem (CID 87306725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).