azepane;dodecanoic acid

C18H37NO2 — CID 173452223

IUPACazepane;dodecanoic acid
SMILESC1CCCNCC1.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C12H24O2.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-4-6-7-5-3-1/h2-11H2,1H3,(H,13,14);7H,1-6H2
InChIKeyAJEMPQPUELYREE-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.14
Rot. Bonds10

About azepane;dodecanoic acid

azepane;dodecanoic acid (PubChem CID 173452223) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is azepane;dodecanoic acid.

Molecular Properties

Compound Nameazepane;dodecanoic acid
PubChem CID173452223
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Nameazepane;dodecanoic acid
SMILESC1CCCNCC1.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C12H24O2.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-4-6-7-5-3-1/h2-11H2,1H3,(H,13,14);7H,1-6H2
InChIKeyAJEMPQPUELYREE-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;piperidine
CID 173189306
piperazine;tetradecanoic acid
CID 54603068
decanedioic acid;bis(piperidine)
CID 173189213
azane;azepane;nonanedioic acid
CID 67503607
chromium;docosanoic acid
CID 88805724
decanoic acid;propanoic acid
CID 87792095
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094

Frequently Asked Questions

What is the IUPAC name of azepane;dodecanoic acid?
The IUPAC name of azepane;dodecanoic acid (CID 173452223) is azepane;dodecanoic acid.
What is the SMILES notation for azepane;dodecanoic acid?
The canonical SMILES for azepane;dodecanoic acid is C1CCCNCC1.CCCCCCCCCCCC(=O)O.
What is the InChIKey of azepane;dodecanoic acid?
The InChIKey is AJEMPQPUELYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-4-6-7-5-3-1/h2-11H2,1H3,(H,13,14);7H,1-6H2.
What are the key properties of azepane;dodecanoic acid?
azepane;dodecanoic acid has a molecular weight of 299.50 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;dodecanoic acid is sourced from PubChem (CID 173452223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).