2-cyano-7-methoxyhept-2-enoic acid

C9H13NO3 — CID 154194581

IUPAC2-cyano-7-methoxyhept-2-enoic acid
SMILESCOCCCCC=C(C#N)C(=O)O
InChIInChI=1S/C9H13NO3/c1-13-6-4-2-3-5-8(7-10)9(11)12/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyQFPNTIYXPCMRCA-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.34
Rot. Bonds6

About 2-cyano-7-methoxyhept-2-enoic acid

2-cyano-7-methoxyhept-2-enoic acid (PubChem CID 154194581) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-cyano-7-methoxyhept-2-enoic acid.

Molecular Properties

Compound Name2-cyano-7-methoxyhept-2-enoic acid
PubChem CID154194581
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-cyano-7-methoxyhept-2-enoic acid
SMILESCOCCCCC=C(C#N)C(=O)O
InChIInChI=1S/C9H13NO3/c1-13-6-4-2-3-5-8(7-10)9(11)12/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyQFPNTIYXPCMRCA-UHFFFAOYSA-N
XLogP1.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-7-methoxyhept-2-enoic acid?
The IUPAC name of 2-cyano-7-methoxyhept-2-enoic acid (CID 154194581) is 2-cyano-7-methoxyhept-2-enoic acid.
What is the SMILES notation for 2-cyano-7-methoxyhept-2-enoic acid?
The canonical SMILES for 2-cyano-7-methoxyhept-2-enoic acid is COCCCCC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-7-methoxyhept-2-enoic acid?
The InChIKey is QFPNTIYXPCMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-6-4-2-3-5-8(7-10)9(11)12/h5H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 2-cyano-7-methoxyhept-2-enoic acid?
2-cyano-7-methoxyhept-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-7-methoxyhept-2-enoic acid is sourced from PubChem (CID 154194581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).