butane-1,4-diol;formic acid

C6H14O6 — CID 71391820

IUPACbutane-1,4-diol;formic acid
SMILESO=CO.O=CO.OCCCCO
InChIInChI=1S/C4H10O2.2CH2O2/c5-3-1-2-4-6;2*2-1-3/h5-6H,1-4H2;2*1H,(H,2,3)
InChIKeyVLNXNCCWCTUGSE-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.85
Rot. Bonds3

About butane-1,4-diol;formic acid

butane-1,4-diol;formic acid (PubChem CID 71391820) has the molecular formula C6H14O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is butane-1,4-diol;formic acid.

Molecular Properties

Compound Namebutane-1,4-diol;formic acid
PubChem CID71391820
Molecular FormulaC6H14O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Namebutane-1,4-diol;formic acid
SMILESO=CO.O=CO.OCCCCO
InChIInChI=1S/C4H10O2.2CH2O2/c5-3-1-2-4-6;2*2-1-3/h5-6H,1-4H2;2*1H,(H,2,3)
InChIKeyVLNXNCCWCTUGSE-UHFFFAOYSA-N
XLogP-0.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;formic acid?
The IUPAC name of butane-1,4-diol;formic acid (CID 71391820) is butane-1,4-diol;formic acid.
What is the SMILES notation for butane-1,4-diol;formic acid?
The canonical SMILES for butane-1,4-diol;formic acid is O=CO.O=CO.OCCCCO.
What is the InChIKey of butane-1,4-diol;formic acid?
The InChIKey is VLNXNCCWCTUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2CH2O2/c5-3-1-2-4-6;2*2-1-3/h5-6H,1-4H2;2*1H,(H,2,3).
What are the key properties of butane-1,4-diol;formic acid?
butane-1,4-diol;formic acid has a molecular weight of 182.17 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;formic acid is sourced from PubChem (CID 71391820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).