butane;butane-1,4-diol

C8H20O2 — CID 160786697

IUPACbutane;butane-1,4-diol
SMILESCCCC.OCCCCO
InChIInChI=1S/C4H10O2.C4H10/c5-3-1-2-4-6;1-3-4-2/h5-6H,1-4H2;3-4H2,1-2H3
InChIKeySBHMPVVIQZEYLN-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.56
Rot. Bonds4

About butane;butane-1,4-diol

butane;butane-1,4-diol (PubChem CID 160786697) has the molecular formula C8H20O2 and a molecular weight of 148.25 g/mol. Its IUPAC name is butane;butane-1,4-diol.

Molecular Properties

Compound Namebutane;butane-1,4-diol
PubChem CID160786697
Molecular FormulaC8H20O2
Molecular Weight148.25 g/mol
Exact Mass148.15
IUPAC Namebutane;butane-1,4-diol
SMILESCCCC.OCCCCO
InChIInChI=1S/C4H10O2.C4H10/c5-3-1-2-4-6;1-3-4-2/h5-6H,1-4H2;3-4H2,1-2H3
InChIKeySBHMPVVIQZEYLN-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;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

Related Compounds

butane;butan-1-ol
CID 19774960
heptan-1-ol;hydrazine
CID 159330416
hexan-1-ol;nonane
CID 175106830
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
pentan-1-ol;yttrium
CID 154312100
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
nickel;pentan-1-ol
CID 157287705
gold;pentan-1-ol
CID 152701196

Frequently Asked Questions

What is the IUPAC name of butane;butane-1,4-diol?
The IUPAC name of butane;butane-1,4-diol (CID 160786697) is butane;butane-1,4-diol.
What is the SMILES notation for butane;butane-1,4-diol?
The canonical SMILES for butane;butane-1,4-diol is CCCC.OCCCCO.
What is the InChIKey of butane;butane-1,4-diol?
The InChIKey is SBHMPVVIQZEYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H10/c5-3-1-2-4-6;1-3-4-2/h5-6H,1-4H2;3-4H2,1-2H3.
What are the key properties of butane;butane-1,4-diol?
butane;butane-1,4-diol has a molecular weight of 148.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butane-1,4-diol is sourced from PubChem (CID 160786697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).