butane;propane-2,2-diol

C7H18O2 — CID 142587058

IUPACbutane;propane-2,2-diol
SMILESCC(C)(O)O.CCCC
InChIInChI=1S/C4H10.C3H8O2/c1-3-4-2;1-3(2,4)5/h3-4H2,1-2H3;4-5H,1-2H3
InChIKeyVAOZJSYNSKYUOG-UHFFFAOYSA-N
MW134.22 g/mol
LogP1.51
Rot. Bonds1

About butane;propane-2,2-diol

butane;propane-2,2-diol (PubChem CID 142587058) has the molecular formula C7H18O2 and a molecular weight of 134.22 g/mol. Its IUPAC name is butane;propane-2,2-diol.

Molecular Properties

Compound Namebutane;propane-2,2-diol
PubChem CID142587058
Molecular FormulaC7H18O2
Molecular Weight134.22 g/mol
Exact Mass134.13
IUPAC Namebutane;propane-2,2-diol
SMILESCC(C)(O)O.CCCC
InChIInChI=1S/C4H10.C3H8O2/c1-3-4-2;1-3(2,4)5/h3-4H2,1-2H3;4-5H,1-2H3
InChIKeyVAOZJSYNSKYUOG-UHFFFAOYSA-N
XLogP1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;propane-2,2-diol?
The IUPAC name of butane;propane-2,2-diol (CID 142587058) is butane;propane-2,2-diol.
What is the SMILES notation for butane;propane-2,2-diol?
The canonical SMILES for butane;propane-2,2-diol is CC(C)(O)O.CCCC.
What is the InChIKey of butane;propane-2,2-diol?
The InChIKey is VAOZJSYNSKYUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H8O2/c1-3-4-2;1-3(2,4)5/h3-4H2,1-2H3;4-5H,1-2H3.
What are the key properties of butane;propane-2,2-diol?
butane;propane-2,2-diol has a molecular weight of 134.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;propane-2,2-diol is sourced from PubChem (CID 142587058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).