1-hexa-2,4-dienoylazepane-2-carboxylic acid

C13H19NO3 — CID 77047169

IUPAC1-hexa-2,4-dienoylazepane-2-carboxylic acid
SMILESCC=CC=CC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H19NO3/c1-2-3-5-9-12(15)14-10-7-4-6-8-11(14)13(16)17/h2-3,5,9,11H,4,6-8,10H2,1H3,(H,16,17)
InChIKeySKVZKVPGUJNVGV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.97
Rot. Bonds3

About 1-hexa-2,4-dienoylazepane-2-carboxylic acid

1-hexa-2,4-dienoylazepane-2-carboxylic acid (PubChem CID 77047169) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-hexa-2,4-dienoylazepane-2-carboxylic acid.

Molecular Properties

Compound Name1-hexa-2,4-dienoylazepane-2-carboxylic acid
PubChem CID77047169
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-hexa-2,4-dienoylazepane-2-carboxylic acid
SMILESCC=CC=CC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H19NO3/c1-2-3-5-9-12(15)14-10-7-4-6-8-11(14)13(16)17/h2-3,5,9,11H,4,6-8,10H2,1H3,(H,16,17)
InChIKeySKVZKVPGUJNVGV-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexa-2,4-dienoylazepane-2-carboxylic acid?
The IUPAC name of 1-hexa-2,4-dienoylazepane-2-carboxylic acid (CID 77047169) is 1-hexa-2,4-dienoylazepane-2-carboxylic acid.
What is the SMILES notation for 1-hexa-2,4-dienoylazepane-2-carboxylic acid?
The canonical SMILES for 1-hexa-2,4-dienoylazepane-2-carboxylic acid is CC=CC=CC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-hexa-2,4-dienoylazepane-2-carboxylic acid?
The InChIKey is SKVZKVPGUJNVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-5-9-12(15)14-10-7-4-6-8-11(14)13(16)17/h2-3,5,9,11H,4,6-8,10H2,1H3,(H,16,17).
What are the key properties of 1-hexa-2,4-dienoylazepane-2-carboxylic acid?
1-hexa-2,4-dienoylazepane-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-2,4-dienoylazepane-2-carboxylic acid is sourced from PubChem (CID 77047169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).