butane-1,4-diol

C4H10O2 — CID 8064

IUPACbutane-1,4-diol
SMILESOCCCCO
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKeyWERYXYBDKMZEQL-UHFFFAOYSA-N
MW90.12 g/mol
LogP-0.25
Rot. Bonds3

About butane-1,4-diol

butane-1,4-diol (PubChem CID 8064) has the molecular formula C4H10O2 and a molecular weight of 90.12 g/mol. Its IUPAC name is butane-1,4-diol.

Molecular Properties

Compound Namebutane-1,4-diol
PubChem CID8064
Molecular FormulaC4H10O2
Molecular Weight90.12 g/mol
Exact Mass90.07
IUPAC Namebutane-1,4-diol
SMILESOCCCCO
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKeyWERYXYBDKMZEQL-UHFFFAOYSA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butanol
CID 263
1-Butanol, 4-methoxy-
CID 8107
4-Ethoxybutanol
CID 8131
butan-1-(2H)ol
CID 20836
1-Butanol-d10
CID 2733134
1,4-Butanediol-2,2,3,3-d4
CID 12218980
(~2~H_9_)Butan-1-ol
CID 54048623
(~2~H_8_)Butane-1,4-diol
CID 16211763
1-Butanol-4,4,4-d3
CID 58532646
(~13~C_4_)Butane-1,4-diol
CID 71309106
Tdp6sbl7PL
CID 450532
3-(3-Hydroxypropylditellanyl)propan-1-ol
CID 10872417

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol?
The IUPAC name of butane-1,4-diol (CID 8064) is butane-1,4-diol.
What is the SMILES notation for butane-1,4-diol?
The canonical SMILES for butane-1,4-diol is OCCCCO.
What is the InChIKey of butane-1,4-diol?
The InChIKey is WERYXYBDKMZEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2.
What are the key properties of butane-1,4-diol?
butane-1,4-diol has a molecular weight of 90.12 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol is sourced from PubChem (CID 8064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).