calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate

C24H40CaN2O6 — CID 101276410

IUPACcalcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate
SMILESCCCCC/C=C/C(=O)NC(C)CC(=O)O.CCCCC/C=C/C([O-])=N/C(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*7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16);/q;;+2/p-2/b2*8-7+;
InChIKeyCDIYWRGZBMIZBV-ORWWTJHYSA-L
MW492.67 g/mol
LogP2.13
Rot. Bonds16

About calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate

calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate (PubChem CID 101276410) has the molecular formula C24H40CaN2O6 and a molecular weight of 492.67 g/mol. Its IUPAC name is calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate.

Molecular Properties

Compound Namecalcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate
PubChem CID101276410
Molecular FormulaC24H40CaN2O6
Molecular Weight492.67 g/mol
Exact Mass492.25
IUPAC Namecalcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate
SMILESCCCCC/C=C/C(=O)NC(C)CC(=O)O.CCCCC/C=C/C([O-])=N/C(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*7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16);/q;;+2/p-2/b2*8-7+;
InChIKeyCDIYWRGZBMIZBV-ORWWTJHYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate with MolForge

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Related Compounds

(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide
CID 102116504
calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate
CID 101276412
sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate
CID 141400663
N-hexan-2-yl-18-hydroxyoctadec-2-enamide
CID 123745631
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide
CID 101285823
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
CID 139685385

Frequently Asked Questions

What is the IUPAC name of calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate?
The IUPAC name of calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate (CID 101276410) is calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate.
What is the SMILES notation for calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate?
The canonical SMILES for calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate is CCCCC/C=C/C(=O)NC(C)CC(=O)O.CCCCC/C=C/C([O-])=N/C(C)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate?
The InChIKey is CDIYWRGZBMIZBV-ORWWTJHYSA-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*7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16);/q;;+2/p-2/b2*8-7+;.
What are the key properties of calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate?
calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-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-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate is sourced from PubChem (CID 101276410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).