benzene;butane-1,4-diol

C10H16O2 — CID 141209769

IUPACbenzene;butane-1,4-diol
SMILESOCCCCO.c1ccccc1
InChIInChI=1S/C6H6.C4H10O2/c1-2-4-6-5-3-1;5-3-1-2-4-6/h1-6H;5-6H,1-4H2
InChIKeyAHYJJCJNPYSVFT-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.44
Rot. Bonds3

About benzene;butane-1,4-diol

benzene;butane-1,4-diol (PubChem CID 141209769) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is benzene;butane-1,4-diol.

Molecular Properties

Compound Namebenzene;butane-1,4-diol
PubChem CID141209769
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namebenzene;butane-1,4-diol
SMILESOCCCCO.c1ccccc1
InChIInChI=1S/C6H6.C4H10O2/c1-2-4-6-5-3-1;5-3-1-2-4-6/h1-6H;5-6H,1-4H2
InChIKeyAHYJJCJNPYSVFT-UHFFFAOYSA-N
XLogP1.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzene;butane-1,4-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 benzene;butane-1,4-diol?
The IUPAC name of benzene;butane-1,4-diol (CID 141209769) is benzene;butane-1,4-diol.
What is the SMILES notation for benzene;butane-1,4-diol?
The canonical SMILES for benzene;butane-1,4-diol is OCCCCO.c1ccccc1.
What is the InChIKey of benzene;butane-1,4-diol?
The InChIKey is AHYJJCJNPYSVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H10O2/c1-2-4-6-5-3-1;5-3-1-2-4-6/h1-6H;5-6H,1-4H2.
What are the key properties of benzene;butane-1,4-diol?
benzene;butane-1,4-diol has a molecular weight of 168.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butane-1,4-diol is sourced from PubChem (CID 141209769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).