butane-1,2-diol;2-hydroxypropanoic acid

C7H16O5 — CID 161003332

IUPACbutane-1,2-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCC(O)CO
InChIInChI=1S/C4H10O2.C3H6O3/c1-2-4(6)3-5;1-2(4)3(5)6/h4-6H,2-3H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyTWEFVMUYHZICFS-UHFFFAOYSA-N
MW180.20 g/mol
LogP-0.80
Rot. Bonds3

About butane-1,2-diol;2-hydroxypropanoic acid

butane-1,2-diol;2-hydroxypropanoic acid (PubChem CID 161003332) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is butane-1,2-diol;2-hydroxypropanoic acid.

Molecular Properties

Compound Namebutane-1,2-diol;2-hydroxypropanoic acid
PubChem CID161003332
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Namebutane-1,2-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCC(O)CO
InChIInChI=1S/C4H10O2.C3H6O3/c1-2-4(6)3-5;1-2(4)3(5)6/h4-6H,2-3H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyTWEFVMUYHZICFS-UHFFFAOYSA-N
XLogP-0.80
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158754649
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butane-1,2-diol;propane-1,1-diol
CID 87697932
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CID 174688580
2-hydroxypropanoic acid
CID 87075455
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Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;2-hydroxypropanoic acid?
The IUPAC name of butane-1,2-diol;2-hydroxypropanoic acid (CID 161003332) is butane-1,2-diol;2-hydroxypropanoic acid.
What is the SMILES notation for butane-1,2-diol;2-hydroxypropanoic acid?
The canonical SMILES for butane-1,2-diol;2-hydroxypropanoic acid is CC(O)C(=O)O.CCC(O)CO.
What is the InChIKey of butane-1,2-diol;2-hydroxypropanoic acid?
The InChIKey is TWEFVMUYHZICFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C3H6O3/c1-2-4(6)3-5;1-2(4)3(5)6/h4-6H,2-3H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of butane-1,2-diol;2-hydroxypropanoic acid?
butane-1,2-diol;2-hydroxypropanoic acid has a molecular weight of 180.20 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;2-hydroxypropanoic acid is sourced from PubChem (CID 161003332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).