acetic acid;butane-1,2-diol

C6H14O4 — CID 71357816

IUPACacetic acid;butane-1,2-diol
SMILESCC(=O)O.CCC(O)CO
InChIInChI=1S/C4H10O2.C2H4O2/c1-2-4(6)3-5;1-2(3)4/h4-6H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyMWMZFSMADXAYHC-UHFFFAOYSA-N
MW150.17 g/mol
LogP-0.16
Rot. Bonds2

About acetic acid;butane-1,2-diol

acetic acid;butane-1,2-diol (PubChem CID 71357816) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is acetic acid;butane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;butane-1,2-diol
PubChem CID71357816
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Nameacetic acid;butane-1,2-diol
SMILESCC(=O)O.CCC(O)CO
InChIInChI=1S/C4H10O2.C2H4O2/c1-2-4(6)3-5;1-2(3)4/h4-6H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyMWMZFSMADXAYHC-UHFFFAOYSA-N
XLogP-0.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 174966848
butane-1,2-diol;propane-1,1-diol
CID 87697932
acetic acid;3-aminopropane-1,2-diol
CID 158327345
2-ethylpropanedioic acid;propane-1,2,3-triol
CID 174817695
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
butane-1,2-diol;bis(nitric acid)
CID 86200178
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane-1,2-diol?
The IUPAC name of acetic acid;butane-1,2-diol (CID 71357816) is acetic acid;butane-1,2-diol.
What is the SMILES notation for acetic acid;butane-1,2-diol?
The canonical SMILES for acetic acid;butane-1,2-diol is CC(=O)O.CCC(O)CO.
What is the InChIKey of acetic acid;butane-1,2-diol?
The InChIKey is MWMZFSMADXAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C2H4O2/c1-2-4(6)3-5;1-2(3)4/h4-6H,2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;butane-1,2-diol?
acetic acid;butane-1,2-diol has a molecular weight of 150.17 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-1,2-diol is sourced from PubChem (CID 71357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).