butane-1,4-diol;2-methylbutane-1,4-diol

C9H22O4 — CID 158938905

IUPACbutane-1,4-diol;2-methylbutane-1,4-diol
SMILESCC(CO)CCO.OCCCCO
InChIInChI=1S/C5H12O2.C4H10O2/c1-5(4-7)2-3-6;5-3-1-2-4-6/h5-7H,2-4H2,1H3;5-6H,1-4H2
InChIKeyJJZSXJMEVKEGPW-UHFFFAOYSA-N
MW194.27 g/mol
LogP-0.25
Rot. Bonds6

About butane-1,4-diol;2-methylbutane-1,4-diol

butane-1,4-diol;2-methylbutane-1,4-diol (PubChem CID 158938905) has the molecular formula C9H22O4 and a molecular weight of 194.27 g/mol. Its IUPAC name is butane-1,4-diol;2-methylbutane-1,4-diol.

Molecular Properties

Compound Namebutane-1,4-diol;2-methylbutane-1,4-diol
PubChem CID158938905
Molecular FormulaC9H22O4
Molecular Weight194.27 g/mol
Exact Mass194.15
IUPAC Namebutane-1,4-diol;2-methylbutane-1,4-diol
SMILESCC(CO)CCO.OCCCCO
InChIInChI=1S/C5H12O2.C4H10O2/c1-5(4-7)2-3-6;5-3-1-2-4-6/h5-7H,2-4H2,1H3;5-6H,1-4H2
InChIKeyJJZSXJMEVKEGPW-UHFFFAOYSA-N
XLogP-0.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane-1,4-diol;2-methylbutane-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

carbanide;2-methylbutane-1,4-diol;titanium(2+)
CID 134981469
3-methyldecane-1,10-diol
CID 22596513
2,6-dimethylheptane-1,7-diol
CID 12653721
(2R,6R)-2,6-dimethylheptane-1,7-diol
CID 10534981
2,7-dimethyloctane-1,8-diol
CID 11008425
butane-1,3-diol;butane-1,4-diol
CID 18381145
2,4-dimethylheptane-1,7-diol
CID 175358767
2-methylhexan-1-ol
CID 159157237
8,12-dimethylicosane-1,20-diol
CID 170848864
(2R,5R)-5-amino-2-methylhexan-1-ol
CID 167005595
(2R)-4-iodo-2-methylbutan-1-ol
CID 139766898
4-fluoro-3-methylbutan-1-ol
CID 22000521

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2-methylbutane-1,4-diol?
The IUPAC name of butane-1,4-diol;2-methylbutane-1,4-diol (CID 158938905) is butane-1,4-diol;2-methylbutane-1,4-diol.
What is the SMILES notation for butane-1,4-diol;2-methylbutane-1,4-diol?
The canonical SMILES for butane-1,4-diol;2-methylbutane-1,4-diol is CC(CO)CCO.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-methylbutane-1,4-diol?
The InChIKey is JJZSXJMEVKEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H10O2/c1-5(4-7)2-3-6;5-3-1-2-4-6/h5-7H,2-4H2,1H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-methylbutane-1,4-diol?
butane-1,4-diol;2-methylbutane-1,4-diol has a molecular weight of 194.27 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-methylbutane-1,4-diol is sourced from PubChem (CID 158938905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).