calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate

C24H40CaN2O6 — CID 101276412

IUPACcalcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate
SMILESCCC/C=C/CC/C([O-])=N/C(C)CC(=O)[O-].CCC/C=C/CCC(=O)NC(C)CC(=O)O.[Ca+2]
InChIInChI=1S/2C12H21NO3.Ca/c2*1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16;/h2*5-6,10H,3-4,7-9H2,1-2H3,(H,13,14)(H,15,16);/q;;+2/p-2/b2*6-5+;
InChIKeyTUWOXQRDRPMKHZ-PJJNIZFLSA-L
MW492.67 g/mol
LogP2.13
Rot. Bonds16

About calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate

calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate (PubChem CID 101276412) has the molecular formula C24H40CaN2O6 and a molecular weight of 492.67 g/mol. Its IUPAC name is calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate.

Molecular Properties

Compound Namecalcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate
PubChem CID101276412
Molecular FormulaC24H40CaN2O6
Molecular Weight492.67 g/mol
Exact Mass492.25
IUPAC Namecalcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate
SMILESCCC/C=C/CC/C([O-])=N/C(C)CC(=O)[O-].CCC/C=C/CCC(=O)NC(C)CC(=O)O.[Ca+2]
InChIInChI=1S/2C12H21NO3.Ca/c2*1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16;/h2*5-6,10H,3-4,7-9H2,1-2H3,(H,13,14)(H,15,16);/q;;+2/p-2/b2*6-5+;
InChIKeyTUWOXQRDRPMKHZ-PJJNIZFLSA-L
XLogP2.13
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate with MolForge

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Related Compounds

calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate
CID 101276410
3-(heptanoylamino)butanoic acid
CID 43360958
3-(pent-4-enoylamino)butanoic acid
CID 62683470
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate
CID 101276347
3-(3-propoxypropanoylamino)butanoic acid
CID 62686783
diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
CID 139658985
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
3-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61160431
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-4-enimidate
CID 101284916
disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
CID 101284910

Frequently Asked Questions

What is the IUPAC name of calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate?
The IUPAC name of calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate (CID 101276412) is calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate.
What is the SMILES notation for calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate?
The canonical SMILES for calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate is CCC/C=C/CC/C([O-])=N/C(C)CC(=O)[O-].CCC/C=C/CCC(=O)NC(C)CC(=O)O.[Ca+2].
What is the InChIKey of calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate?
The InChIKey is TUWOXQRDRPMKHZ-PJJNIZFLSA-L. The full InChI is InChI=1S/2C12H21NO3.Ca/c2*1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16;/h2*5-6,10H,3-4,7-9H2,1-2H3,(H,13,14)(H,15,16);/q;;+2/p-2/b2*6-5+;.
What are the key properties of calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate?
calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate has a molecular weight of 492.67 g/mol, XLogP of 2.13, 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-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate is sourced from PubChem (CID 101276412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).