sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate

C16H26NNaO5 — CID 87121589

IUPACsodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate
SMILESC=CCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C16H27NO5.Na/c1-2-3-4-5-6-7-8-9-10-15(20)22-16(21)13(17)11-12-14(18)19;/h2,13H,1,3-12,17H2,(H,18,19);/q;+1/p-1
InChIKeyGNMAJAFGCGXYGH-UHFFFAOYSA-M
MW335.38 g/mol
LogP-1.78
Rot. Bonds13

About sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate

sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate (PubChem CID 87121589) has the molecular formula C16H26NNaO5 and a molecular weight of 335.38 g/mol. Its IUPAC name is sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate.

Molecular Properties

Compound Namesodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate
PubChem CID87121589
Molecular FormulaC16H26NNaO5
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Namesodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate
SMILESC=CCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C16H27NO5.Na/c1-2-3-4-5-6-7-8-9-10-15(20)22-16(21)13(17)11-12-14(18)19;/h2,13H,1,3-12,17H2,(H,18,19);/q;+1/p-1
InChIKeyGNMAJAFGCGXYGH-UHFFFAOYSA-M
XLogP-1.78
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate?
The IUPAC name of sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate (CID 87121589) is sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate.
What is the SMILES notation for sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate?
The canonical SMILES for sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate is C=CCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate?
The InChIKey is GNMAJAFGCGXYGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27NO5.Na/c1-2-3-4-5-6-7-8-9-10-15(20)22-16(21)13(17)11-12-14(18)19;/h2,13H,1,3-12,17H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate?
sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate has a molecular weight of 335.38 g/mol, XLogP of -1.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate is sourced from PubChem (CID 87121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).