calcium;4-hexadecoxy-4-oxobutanoic acid;hydride

C20H40CaO4 — CID 173451221

IUPACcalcium;4-hexadecoxy-4-oxobutanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H38O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;;;/h2-18H2,1H3,(H,21,22);;;/q;+2;2*-1
InChIKeyRDTRVSVQJOSESK-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.72
Rot. Bonds18

About calcium;4-hexadecoxy-4-oxobutanoic acid;hydride

calcium;4-hexadecoxy-4-oxobutanoic acid;hydride (PubChem CID 173451221) has the molecular formula C20H40CaO4 and a molecular weight of 384.61 g/mol. Its IUPAC name is calcium;4-hexadecoxy-4-oxobutanoic acid;hydride.

Molecular Properties

Compound Namecalcium;4-hexadecoxy-4-oxobutanoic acid;hydride
PubChem CID173451221
Molecular FormulaC20H40CaO4
Molecular Weight384.61 g/mol
Exact Mass384.26
IUPAC Namecalcium;4-hexadecoxy-4-oxobutanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H38O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;;;/h2-18H2,1H3,(H,21,22);;;/q;+2;2*-1
InChIKeyRDTRVSVQJOSESK-UHFFFAOYSA-N
XLogP5.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
sodium;6-decoxy-6-oxohexanoic acid;hydride
CID 175161787
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
8-(10-nonanoyloxydecanoyloxy)octanoic acid
CID 173430215
didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
CID 159854583
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-octacosoxy-6-oxohexanoic acid
CID 154142951
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856

Frequently Asked Questions

What is the IUPAC name of calcium;4-hexadecoxy-4-oxobutanoic acid;hydride?
The IUPAC name of calcium;4-hexadecoxy-4-oxobutanoic acid;hydride (CID 173451221) is calcium;4-hexadecoxy-4-oxobutanoic acid;hydride.
What is the SMILES notation for calcium;4-hexadecoxy-4-oxobutanoic acid;hydride?
The canonical SMILES for calcium;4-hexadecoxy-4-oxobutanoic acid;hydride is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;4-hexadecoxy-4-oxobutanoic acid;hydride?
The InChIKey is RDTRVSVQJOSESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;;;/h2-18H2,1H3,(H,21,22);;;/q;+2;2*-1.
What are the key properties of calcium;4-hexadecoxy-4-oxobutanoic acid;hydride?
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride has a molecular weight of 384.61 g/mol, XLogP of 5.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-hexadecoxy-4-oxobutanoic acid;hydride is sourced from PubChem (CID 173451221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).