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

C15H19NO9 — CID 150034285

IUPAC2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
SMILESCOCC(=O)C(CCCCC(=O)O)(C(=O)O)C(=O)c1cc(OC)no1
InChIInChI=1S/C15H19NO9/c1-23-8-10(17)15(14(21)22,6-4-3-5-12(18)19)13(20)9-7-11(24-2)16-25-9/h7H,3-6,8H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyDHXSMRZWNWCQRE-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.80
Rot. Bonds12

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

2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid (PubChem CID 150034285) has the molecular formula C15H19NO9 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid.

Molecular Properties

Compound Name2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
PubChem CID150034285
Molecular FormulaC15H19NO9
Molecular Weight357.32 g/mol
Exact Mass357.11
IUPAC Name2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
SMILESCOCC(=O)C(CCCCC(=O)O)(C(=O)O)C(=O)c1cc(OC)no1
InChIInChI=1S/C15H19NO9/c1-23-8-10(17)15(14(21)22,6-4-3-5-12(18)19)13(20)9-7-11(24-2)16-25-9/h7H,3-6,8H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyDHXSMRZWNWCQRE-UHFFFAOYSA-N
XLogP0.80
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
The IUPAC name of 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid (CID 150034285) is 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid.
What is the SMILES notation for 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
The canonical SMILES for 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid is COCC(=O)C(CCCCC(=O)O)(C(=O)O)C(=O)c1cc(OC)no1.
What is the InChIKey of 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
The InChIKey is DHXSMRZWNWCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO9/c1-23-8-10(17)15(14(21)22,6-4-3-5-12(18)19)13(20)9-7-11(24-2)16-25-9/h7H,3-6,8H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid?
2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid has a molecular weight of 357.32 g/mol, XLogP of 0.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid is sourced from PubChem (CID 150034285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).