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

C18H33NO3 — CID 19895321

IUPAC2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid
SMILESCCCCCCCCC(C)C1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-8-11-15(2)16-12-9-10-13-19(18(16)22)14-17(20)21/h15-16H,3-14H2,1-2H3,(H,20,21)
InChIKeyUIFUFFNBLMDWCG-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.09
Rot. Bonds10

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

2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid (PubChem CID 19895321) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid
PubChem CID19895321
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid
SMILESCCCCCCCCC(C)C1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-8-11-15(2)16-12-9-10-13-19(18(16)22)14-17(20)21/h15-16H,3-14H2,1-2H3,(H,20,21)
InChIKeyUIFUFFNBLMDWCG-UHFFFAOYSA-N
XLogP4.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.09
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-decan-2-yl-2-oxoazepan-1-yl)acetic acid?
The IUPAC name of 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid (CID 19895321) is 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid?
The canonical SMILES for 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid is CCCCCCCCC(C)C1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid?
The InChIKey is UIFUFFNBLMDWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-4-5-6-7-8-11-15(2)16-12-9-10-13-19(18(16)22)14-17(20)21/h15-16H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid?
2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid has a molecular weight of 311.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-decan-2-yl-2-oxoazepan-1-yl)acetic acid is sourced from PubChem (CID 19895321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).