5-imino-3-methoxy-2-methylhept-2-enoic acid

C9H15NO3 — CID 123616393

IUPAC5-imino-3-methoxy-2-methylhept-2-enoic acid
SMILES[H]/N=C(\CC)CC(OC)=C(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(10)5-8(13-3)6(2)9(11)12/h10H,4-5H2,1-3H3,(H,11,12)/b8-6?,10-7+
InChIKeyOBIWSIQJTYBISA-UROOIGCASA-N
MW185.22 g/mol
LogP1.81
Rot. Bonds5

About 5-imino-3-methoxy-2-methylhept-2-enoic acid

5-imino-3-methoxy-2-methylhept-2-enoic acid (PubChem CID 123616393) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-imino-3-methoxy-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name5-imino-3-methoxy-2-methylhept-2-enoic acid
PubChem CID123616393
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-imino-3-methoxy-2-methylhept-2-enoic acid
SMILES[H]/N=C(\CC)CC(OC)=C(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(10)5-8(13-3)6(2)9(11)12/h10H,4-5H2,1-3H3,(H,11,12)/b8-6?,10-7+
InChIKeyOBIWSIQJTYBISA-UROOIGCASA-N
XLogP1.81
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-3-methoxy-2-methylhept-2-enoic acid?
The IUPAC name of 5-imino-3-methoxy-2-methylhept-2-enoic acid (CID 123616393) is 5-imino-3-methoxy-2-methylhept-2-enoic acid.
What is the SMILES notation for 5-imino-3-methoxy-2-methylhept-2-enoic acid?
The canonical SMILES for 5-imino-3-methoxy-2-methylhept-2-enoic acid is [H]/N=C(\CC)CC(OC)=C(C)C(=O)O.
What is the InChIKey of 5-imino-3-methoxy-2-methylhept-2-enoic acid?
The InChIKey is OBIWSIQJTYBISA-UROOIGCASA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(10)5-8(13-3)6(2)9(11)12/h10H,4-5H2,1-3H3,(H,11,12)/b8-6?,10-7+.
What are the key properties of 5-imino-3-methoxy-2-methylhept-2-enoic acid?
5-imino-3-methoxy-2-methylhept-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-3-methoxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 123616393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).