calcium;hydride;octadecyl acetate

C20H42CaO2 — CID 174802798

IUPACcalcium;hydride;octadecyl acetate
SMILESCCCCCCCCCCCCCCCCCCOC(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H40O2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;;;/h3-19H2,1-2H3;;;/q;+2;2*-1
InChIKeyKJTZAJXKZXFATA-UHFFFAOYSA-N
MW354.63 g/mol
LogP6.66
Rot. Bonds17

About calcium;hydride;octadecyl acetate

calcium;hydride;octadecyl acetate (PubChem CID 174802798) has the molecular formula C20H42CaO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is calcium;hydride;octadecyl acetate.

Molecular Properties

Compound Namecalcium;hydride;octadecyl acetate
PubChem CID174802798
Molecular FormulaC20H42CaO2
Molecular Weight354.63 g/mol
Exact Mass354.28
IUPAC Namecalcium;hydride;octadecyl acetate
SMILESCCCCCCCCCCCCCCCCCCOC(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H40O2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;;;/h3-19H2,1-2H3;;;/q;+2;2*-1
InChIKeyKJTZAJXKZXFATA-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;nonyl acetate
CID 174803218
azane;tetradecyl acetate
CID 87432458
magnesium;hydride;pentyl acetate
CID 174803356
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
ethanol;hexadecyl acetate
CID 87919670
ethene;nonyl acetate
CID 170451195
acetic acid;octyl acetate
CID 87556300
decyl acetate;ethyl acetate
CID 158679657
3-octoxypropyl acetate
CID 21272964
dodecan-1-ol;pentyl acetate
CID 174729333
octane;propyl acetate
CID 174786724

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;octadecyl acetate?
The IUPAC name of calcium;hydride;octadecyl acetate (CID 174802798) is calcium;hydride;octadecyl acetate.
What is the SMILES notation for calcium;hydride;octadecyl acetate?
The canonical SMILES for calcium;hydride;octadecyl acetate is CCCCCCCCCCCCCCCCCCOC(C)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;octadecyl acetate?
The InChIKey is KJTZAJXKZXFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;;;/h3-19H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;octadecyl acetate?
calcium;hydride;octadecyl acetate has a molecular weight of 354.63 g/mol, XLogP of 6.66, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;octadecyl acetate is sourced from PubChem (CID 174802798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).