calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate

C23H41CaNO5 — CID 102267636

IUPACcalcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Ca+2]
InChIInChI=1S/C23H43NO5.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+2/p-2/t20-;/m0./s1
InChIKeyZLNNXCPVVMIOND-BDQAORGHSA-L
MW451.66 g/mol
LogP3.61
Rot. Bonds21

About calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate

calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate (PubChem CID 102267636) has the molecular formula C23H41CaNO5 and a molecular weight of 451.66 g/mol. Its IUPAC name is calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate.

Molecular Properties

Compound Namecalcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
PubChem CID102267636
Molecular FormulaC23H41CaNO5
Molecular Weight451.66 g/mol
Exact Mass451.26
IUPAC Namecalcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Ca+2]
InChIInChI=1S/C23H43NO5.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+2/p-2/t20-;/m0./s1
InChIKeyZLNNXCPVVMIOND-BDQAORGHSA-L
XLogP3.61
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

copper (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 101137764
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
CID 132917583
dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)
CID 170846595
disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
CID 101278166
disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
CID 101284910
N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate
CID 170849750
hexakis(hexadecanoate);molybdenum
CID 173268111
calcium;hexadecanoate;octadecanoate
CID 22065418
dicalcium;octadecanoate;chloride
CID 161460201
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
aluminum;calcium;bis(octadecanoate)
CID 19387726
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate?
The IUPAC name of calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate (CID 102267636) is calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate.
What is the SMILES notation for calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate?
The canonical SMILES for calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate is CCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Ca+2].
What is the InChIKey of calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate?
The InChIKey is ZLNNXCPVVMIOND-BDQAORGHSA-L. The full InChI is InChI=1S/C23H43NO5.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+2/p-2/t20-;/m0./s1.
What are the key properties of calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate?
calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate has a molecular weight of 451.66 g/mol, XLogP of 3.61, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate is sourced from PubChem (CID 102267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).