2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid

C14H17NO8 — CID 150407059

IUPAC2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
SMILESCOc1cc(C(=O)C(CCCCC(=O)O)(C(C)=O)C(=O)O)on1
InChIInChI=1S/C14H17NO8/c1-8(16)14(13(20)21,6-4-3-5-11(17)18)12(19)9-7-10(22-2)15-23-9/h7H,3-6H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyHEZKQQYMTMFMKR-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.17
Rot. Bonds10

About 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid

2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid (PubChem CID 150407059) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid.

Molecular Properties

Compound Name2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
PubChem CID150407059
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
SMILESCOc1cc(C(=O)C(CCCCC(=O)O)(C(C)=O)C(=O)O)on1
InChIInChI=1S/C14H17NO8/c1-8(16)14(13(20)21,6-4-3-5-11(17)18)12(19)9-7-10(22-2)15-23-9/h7H,3-6H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyHEZKQQYMTMFMKR-UHFFFAOYSA-N
XLogP1.17
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
The IUPAC name of 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid (CID 150407059) is 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid.
What is the SMILES notation for 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
The canonical SMILES for 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid is COc1cc(C(=O)C(CCCCC(=O)O)(C(C)=O)C(=O)O)on1.
What is the InChIKey of 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
The InChIKey is HEZKQQYMTMFMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO8/c1-8(16)14(13(20)21,6-4-3-5-11(17)18)12(19)9-7-10(22-2)15-23-9/h7H,3-6H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid has a molecular weight of 327.29 g/mol, XLogP of 1.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid is sourced from PubChem (CID 150407059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).