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

C15H27NO3 — CID 19895323

IUPAC2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid
SMILESCCCCCC(C)C1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C15H27NO3/c1-3-4-5-8-12(2)13-9-6-7-10-16(15(13)19)11-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyKBGFKSIZJGGTMQ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.92
Rot. Bonds7

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

2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid (PubChem CID 19895323) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid
PubChem CID19895323
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid
SMILESCCCCCC(C)C1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C15H27NO3/c1-3-4-5-8-12(2)13-9-6-7-10-16(15(13)19)11-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyKBGFKSIZJGGTMQ-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.92
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-heptan-2-yl-2-oxoazepan-1-yl)acetic acid?
The IUPAC name of 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid (CID 19895323) is 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid?
The canonical SMILES for 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid is CCCCCC(C)C1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid?
The InChIKey is KBGFKSIZJGGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-4-5-8-12(2)13-9-6-7-10-16(15(13)19)11-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid?
2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid has a molecular weight of 269.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-heptan-2-yl-2-oxoazepan-1-yl)acetic acid is sourced from PubChem (CID 19895323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).