azane;2-decanoyloxyhexanoic acid;hydrate

C16H38N2O5 — CID 173345628

IUPACazane;2-decanoyloxyhexanoic acid;hydrate
SMILESCCCCCCCCCC(=O)OC(CCCC)C(=O)O.N.N.O
InChIInChI=1S/C16H30O4.2H3N.H2O/c1-3-5-7-8-9-10-11-13-15(17)20-14(16(18)19)12-6-4-2;;;/h14H,3-13H2,1-2H3,(H,18,19);2*1H3;1H2
InChIKeyKKLOLNPQWSKVPH-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.81
Rot. Bonds13

About azane;2-decanoyloxyhexanoic acid;hydrate

azane;2-decanoyloxyhexanoic acid;hydrate (PubChem CID 173345628) has the molecular formula C16H38N2O5 and a molecular weight of 338.49 g/mol. Its IUPAC name is azane;2-decanoyloxyhexanoic acid;hydrate.

Molecular Properties

Compound Nameazane;2-decanoyloxyhexanoic acid;hydrate
PubChem CID173345628
Molecular FormulaC16H38N2O5
Molecular Weight338.49 g/mol
Exact Mass338.28
IUPAC Nameazane;2-decanoyloxyhexanoic acid;hydrate
SMILESCCCCCCCCCC(=O)OC(CCCC)C(=O)O.N.N.O
InChIInChI=1S/C16H30O4.2H3N.H2O/c1-3-5-7-8-9-10-11-13-15(17)20-14(16(18)19)12-6-4-2;;;/h14H,3-13H2,1-2H3,(H,18,19);2*1H3;1H2
InChIKeyKKLOLNPQWSKVPH-UHFFFAOYSA-N
XLogP3.81
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-pentacosanoyloxybutanoic acid
CID 138267114
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314

Frequently Asked Questions

What is the IUPAC name of azane;2-decanoyloxyhexanoic acid;hydrate?
The IUPAC name of azane;2-decanoyloxyhexanoic acid;hydrate (CID 173345628) is azane;2-decanoyloxyhexanoic acid;hydrate.
What is the SMILES notation for azane;2-decanoyloxyhexanoic acid;hydrate?
The canonical SMILES for azane;2-decanoyloxyhexanoic acid;hydrate is CCCCCCCCCC(=O)OC(CCCC)C(=O)O.N.N.O.
What is the InChIKey of azane;2-decanoyloxyhexanoic acid;hydrate?
The InChIKey is KKLOLNPQWSKVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.2H3N.H2O/c1-3-5-7-8-9-10-11-13-15(17)20-14(16(18)19)12-6-4-2;;;/h14H,3-13H2,1-2H3,(H,18,19);2*1H3;1H2.
What are the key properties of azane;2-decanoyloxyhexanoic acid;hydrate?
azane;2-decanoyloxyhexanoic acid;hydrate has a molecular weight of 338.49 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-decanoyloxyhexanoic acid;hydrate is sourced from PubChem (CID 173345628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).