butanedioic acid;2-methyloxirane

C7H12O5 — CID 87390185

IUPACbutanedioic acid;2-methyloxirane
SMILESCC1CO1.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H6O/c5-3(6)1-2-4(7)8;1-3-2-4-3/h1-2H2,(H,5,6)(H,7,8);3H,2H2,1H3
InChIKeySLWCMWFVLIKXIJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.34
Rot. Bonds3

About butanedioic acid;2-methyloxirane

butanedioic acid;2-methyloxirane (PubChem CID 87390185) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is butanedioic acid;2-methyloxirane.

Molecular Properties

Compound Namebutanedioic acid;2-methyloxirane
PubChem CID87390185
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namebutanedioic acid;2-methyloxirane
SMILESCC1CO1.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H6O/c5-3(6)1-2-4(7)8;1-3-2-4-3/h1-2H2,(H,5,6)(H,7,8);3H,2H2,1H3
InChIKeySLWCMWFVLIKXIJ-UHFFFAOYSA-N
XLogP0.34
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-methyloxirane?
The IUPAC name of butanedioic acid;2-methyloxirane (CID 87390185) is butanedioic acid;2-methyloxirane.
What is the SMILES notation for butanedioic acid;2-methyloxirane?
The canonical SMILES for butanedioic acid;2-methyloxirane is CC1CO1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-methyloxirane?
The InChIKey is SLWCMWFVLIKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H6O/c5-3(6)1-2-4(7)8;1-3-2-4-3/h1-2H2,(H,5,6)(H,7,8);3H,2H2,1H3.
What are the key properties of butanedioic acid;2-methyloxirane?
butanedioic acid;2-methyloxirane has a molecular weight of 176.17 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-methyloxirane is sourced from PubChem (CID 87390185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).