2-ethenyl-7-iminoheptanoic acid

C9H15NO2 — CID 123493568

IUPAC2-ethenyl-7-iminoheptanoic acid
SMILES[H]/N=C/CCCCC(C=C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-2-8(9(11)12)6-4-3-5-7-10/h2,7-8,10H,1,3-6H2,(H,11,12)/b10-7+
InChIKeyRFNDELHYECHZLK-JXMROGBWSA-N
MW169.22 g/mol
LogP2.08
Rot. Bonds7

About 2-ethenyl-7-iminoheptanoic acid

2-ethenyl-7-iminoheptanoic acid (PubChem CID 123493568) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-ethenyl-7-iminoheptanoic acid.

Molecular Properties

Compound Name2-ethenyl-7-iminoheptanoic acid
PubChem CID123493568
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-ethenyl-7-iminoheptanoic acid
SMILES[H]/N=C/CCCCC(C=C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-2-8(9(11)12)6-4-3-5-7-10/h2,7-8,10H,1,3-6H2,(H,11,12)/b10-7+
InChIKeyRFNDELHYECHZLK-JXMROGBWSA-N
XLogP2.08
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
2-ethenyltetradecanedioic acid
CID 87751362
2-ethenyltridecanedioic acid
CID 87254012
2-ethenyl-6-methylheptanoic acid
CID 23167196
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492
12-iminododecanoic acid
CID 142632270
2-methanimidoylhexanoic acid
CID 54460602
hexane-1,6-diimine;hydrochloride
CID 175422205
5-iminopentan-1-ol
CID 22352756
hex-5-en-1-imine
CID 57150072
2-ethenyl-6-ethoxy-6-oxohexanoic acid
CID 88820425

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-7-iminoheptanoic acid?
The IUPAC name of 2-ethenyl-7-iminoheptanoic acid (CID 123493568) is 2-ethenyl-7-iminoheptanoic acid.
What is the SMILES notation for 2-ethenyl-7-iminoheptanoic acid?
The canonical SMILES for 2-ethenyl-7-iminoheptanoic acid is [H]/N=C/CCCCC(C=C)C(=O)O.
What is the InChIKey of 2-ethenyl-7-iminoheptanoic acid?
The InChIKey is RFNDELHYECHZLK-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-8(9(11)12)6-4-3-5-7-10/h2,7-8,10H,1,3-6H2,(H,11,12)/b10-7+.
What are the key properties of 2-ethenyl-7-iminoheptanoic acid?
2-ethenyl-7-iminoheptanoic acid has a molecular weight of 169.22 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-7-iminoheptanoic acid is sourced from PubChem (CID 123493568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).