2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid

C20H37NO3 — CID 19895320

IUPAC2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid
SMILESCCCCCCCCCCC(C)C1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-13-17(2)18-14-11-12-15-21(20(18)24)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)
InChIKeyAHDZDTQODPJGCX-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.87
Rot. Bonds12

About 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid

2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid (PubChem CID 19895320) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid
PubChem CID19895320
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid
SMILESCCCCCCCCCCC(C)C1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-13-17(2)18-14-11-12-15-21(20(18)24)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)
InChIKeyAHDZDTQODPJGCX-UHFFFAOYSA-N
XLogP4.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid?
The IUPAC name of 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid (CID 19895320) is 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid?
The canonical SMILES for 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid is CCCCCCCCCCC(C)C1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid?
The InChIKey is AHDZDTQODPJGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-13-17(2)18-14-11-12-15-21(20(18)24)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid?
2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid has a molecular weight of 339.52 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecan-2-yl-2-oxoazepan-1-yl)acetic acid is sourced from PubChem (CID 19895320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).