3-pentanoyloxirane-2-carboxylic acid

C8H12O4 — CID 158082933

IUPAC3-pentanoyloxirane-2-carboxylic acid
SMILESCCCCC(=O)C1OC1C(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-4-5(9)6-7(12-6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyMJQZRAXYMDVICJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.60
Rot. Bonds5

About 3-pentanoyloxirane-2-carboxylic acid

3-pentanoyloxirane-2-carboxylic acid (PubChem CID 158082933) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-pentanoyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-pentanoyloxirane-2-carboxylic acid
PubChem CID158082933
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-pentanoyloxirane-2-carboxylic acid
SMILESCCCCC(=O)C1OC1C(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-4-5(9)6-7(12-6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyMJQZRAXYMDVICJ-UHFFFAOYSA-N
XLogP0.60
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-decanoyl-N,N-dimethyloxirane-2-carboxamide
CID 101005767
(2S,3R)-3-butanoyloxirane-2-carboxamide
CID 45084474
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one
CID 15835896
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid
CID 6475203
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
CID 131848895
CID 131848895
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
lanthanum;pentanoic acid
CID 88604988
CID 159436476
CID 159436476

Frequently Asked Questions

What is the IUPAC name of 3-pentanoyloxirane-2-carboxylic acid?
The IUPAC name of 3-pentanoyloxirane-2-carboxylic acid (CID 158082933) is 3-pentanoyloxirane-2-carboxylic acid.
What is the SMILES notation for 3-pentanoyloxirane-2-carboxylic acid?
The canonical SMILES for 3-pentanoyloxirane-2-carboxylic acid is CCCCC(=O)C1OC1C(=O)O.
What is the InChIKey of 3-pentanoyloxirane-2-carboxylic acid?
The InChIKey is MJQZRAXYMDVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-5(9)6-7(12-6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-pentanoyloxirane-2-carboxylic acid?
3-pentanoyloxirane-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentanoyloxirane-2-carboxylic acid is sourced from PubChem (CID 158082933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).