(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid

C8H10O5 — CID 91827357

IUPAC(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid
SMILESCCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O
InChIInChI=1S/C8H10O5/c1-2-3-4-5(7(10)11)6(9)8(12)13-4/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyAKWJFOMNTDKSRR-WHFBIAKZSA-N
MW186.16 g/mol
LogP-0.02
Rot. Bonds3

About (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid

(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid (PubChem CID 91827357) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid
PubChem CID91827357
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid
SMILESCCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O
InChIInChI=1S/C8H10O5/c1-2-3-4-5(7(10)11)6(9)8(12)13-4/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyAKWJFOMNTDKSRR-WHFBIAKZSA-N
XLogP-0.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 85931447
CID 85931447
CID 184105
CID 184105
CID 13888653
CID 13888653
CID 10375946
CID 10375946
CID 131751118
CID 131751118
CID 131751119
CID 131751119
CID 18371062
CID 18371062
CID 131751114
CID 131751114
CID 131751115
CID 131751115
CID 131751113
CID 131751113
CID 44390886
CID 44390886
CID 44390903
CID 44390903

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid (CID 91827357) is (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid is CCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
The InChIKey is AKWJFOMNTDKSRR-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-3-4-5(7(10)11)6(9)8(12)13-4/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid has a molecular weight of 186.16 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid is sourced from PubChem (CID 91827357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).