1-decanoylazepane-2-carboxylic acid

C17H31NO3 — CID 64558604

IUPAC1-decanoylazepane-2-carboxylic acid
SMILESCCCCCCCCCC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-10-13-16(19)18-14-11-8-9-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)
InChIKeyZYBXPVZQLYOVMI-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.98
Rot. Bonds9

About 1-decanoylazepane-2-carboxylic acid

1-decanoylazepane-2-carboxylic acid (PubChem CID 64558604) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-decanoylazepane-2-carboxylic acid.

Molecular Properties

Compound Name1-decanoylazepane-2-carboxylic acid
PubChem CID64558604
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-decanoylazepane-2-carboxylic acid
SMILESCCCCCCCCCC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-10-13-16(19)18-14-11-8-9-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)
InChIKeyZYBXPVZQLYOVMI-UHFFFAOYSA-N
XLogP3.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
CID 160598111
CID 160598111
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid
CID 139795188
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491
(2R)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2S)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2R)-1-octanoylpiperidine-2-carboxylic acid;pentane-1,5-diamine
CID 172840576
1-(6-acetamidohexanoyl)azepane-2-carboxylic acid
CID 64559922
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
(2S)-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 66263294

Frequently Asked Questions

What is the IUPAC name of 1-decanoylazepane-2-carboxylic acid?
The IUPAC name of 1-decanoylazepane-2-carboxylic acid (CID 64558604) is 1-decanoylazepane-2-carboxylic acid.
What is the SMILES notation for 1-decanoylazepane-2-carboxylic acid?
The canonical SMILES for 1-decanoylazepane-2-carboxylic acid is CCCCCCCCCC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-decanoylazepane-2-carboxylic acid?
The InChIKey is ZYBXPVZQLYOVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-10-13-16(19)18-14-11-8-9-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21).
What are the key properties of 1-decanoylazepane-2-carboxylic acid?
1-decanoylazepane-2-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decanoylazepane-2-carboxylic acid is sourced from PubChem (CID 64558604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).