2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid

C16H25NO5 — CID 54041806

IUPAC2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid
SMILESCON=C1CCC=C1CCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C16H25NO5/c1-22-17-14-11-7-9-12(14)8-5-3-2-4-6-10-13(15(18)19)16(20)21/h9,13H,2-8,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyLMWOONIUIKYNFE-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.23
Rot. Bonds11

About 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid

2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid (PubChem CID 54041806) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid.

Molecular Properties

Compound Name2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid
PubChem CID54041806
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid
SMILESCON=C1CCC=C1CCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C16H25NO5/c1-22-17-14-11-7-9-12(14)8-5-3-2-4-6-10-13(15(18)19)16(20)21/h9,13H,2-8,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyLMWOONIUIKYNFE-UHFFFAOYSA-N
XLogP3.23
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid?
The IUPAC name of 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid (CID 54041806) is 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid.
What is the SMILES notation for 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid?
The canonical SMILES for 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid is CON=C1CCC=C1CCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid?
The InChIKey is LMWOONIUIKYNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-22-17-14-11-7-9-12(14)8-5-3-2-4-6-10-13(15(18)19)16(20)21/h9,13H,2-8,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid?
2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid has a molecular weight of 311.38 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-methoxyiminocyclopenten-1-yl)heptyl]propanedioic acid is sourced from PubChem (CID 54041806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).