calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate

C22H36CaN2O6 — CID 101276366

IUPACcalcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate
SMILESCC/C=C/CCC/C([O-])=N/CCC(=O)[O-].CC/C=C/CCCC(=O)NCCC(=O)O.[Ca+2]
InChIInChI=1S/2C11H19NO3.Ca/c2*1-2-3-4-5-6-7-10(13)12-9-8-11(14)15;/h2*3-4H,2,5-9H2,1H3,(H,12,13)(H,14,15);/q;;+2/p-2/b2*4-3+;
InChIKeyOVIBATMYGNKHRV-SYWGCQIGSA-L
MW464.62 g/mol
LogP1.35
Rot. Bonds16

About calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate

calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate (PubChem CID 101276366) has the molecular formula C22H36CaN2O6 and a molecular weight of 464.62 g/mol. Its IUPAC name is calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate.

Molecular Properties

Compound Namecalcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate
PubChem CID101276366
Molecular FormulaC22H36CaN2O6
Molecular Weight464.62 g/mol
Exact Mass464.22
IUPAC Namecalcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate
SMILESCC/C=C/CCC/C([O-])=N/CCC(=O)[O-].CC/C=C/CCCC(=O)NCCC(=O)O.[Ca+2]
InChIInChI=1S/2C11H19NO3.Ca/c2*1-2-3-4-5-6-7-10(13)12-9-8-11(14)15;/h2*3-4H,2,5-9H2,1H3,(H,12,13)(H,14,15);/q;;+2/p-2/b2*4-3+;
InChIKeyOVIBATMYGNKHRV-SYWGCQIGSA-L
XLogP1.35
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-N-(3-carboxypropyl)oct-5-enimidate
CID 101276406
2-[3-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoylamino]acetic acid
CID 144753909
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate
CID 101276347
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid
CID 71543558
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034

Frequently Asked Questions

What is the IUPAC name of calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate?
The IUPAC name of calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate (CID 101276366) is calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate.
What is the SMILES notation for calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate?
The canonical SMILES for calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate is CC/C=C/CCC/C([O-])=N/CCC(=O)[O-].CC/C=C/CCCC(=O)NCCC(=O)O.[Ca+2].
What is the InChIKey of calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate?
The InChIKey is OVIBATMYGNKHRV-SYWGCQIGSA-L. The full InChI is InChI=1S/2C11H19NO3.Ca/c2*1-2-3-4-5-6-7-10(13)12-9-8-11(14)15;/h2*3-4H,2,5-9H2,1H3,(H,12,13)(H,14,15);/q;;+2/p-2/b2*4-3+;.
What are the key properties of calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate?
calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate has a molecular weight of 464.62 g/mol, XLogP of 1.35, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate is sourced from PubChem (CID 101276366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).