calcium;hexadec-9-enoic acid;hydride

C16H32CaO2 — CID 173150925

IUPACcalcium;hexadec-9-enoic acid;hydride
SMILESCCCCCCC=CCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C16H30O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;/h7-8H,2-6,9-15H2,1H3,(H,17,18);;;/q;+2;2*-1
InChIKeyVECHIHZZIDDZJJ-UHFFFAOYSA-N
MW296.51 g/mol
LogP5.17
Rot. Bonds13

About calcium;hexadec-9-enoic acid;hydride

calcium;hexadec-9-enoic acid;hydride (PubChem CID 173150925) has the molecular formula C16H32CaO2 and a molecular weight of 296.51 g/mol. Its IUPAC name is calcium;hexadec-9-enoic acid;hydride.

Molecular Properties

Compound Namecalcium;hexadec-9-enoic acid;hydride
PubChem CID173150925
Molecular FormulaC16H32CaO2
Molecular Weight296.51 g/mol
Exact Mass296.20
IUPAC Namecalcium;hexadec-9-enoic acid;hydride
SMILESCCCCCCC=CCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C16H30O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;/h7-8H,2-6,9-15H2,1H3,(H,17,18);;;/q;+2;2*-1
InChIKeyVECHIHZZIDDZJJ-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
sodium;hexadec-9-enoic acid;hydride
CID 172998914
sodium;hydride;(Z)-octadec-9-enoic acid
CID 172995005
magnesium;hydride;octadec-9-enoic acid
CID 172995606
potassium;hydride;(Z)-tetracos-15-enoic acid
CID 174974374
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of calcium;hexadec-9-enoic acid;hydride?
The IUPAC name of calcium;hexadec-9-enoic acid;hydride (CID 173150925) is calcium;hexadec-9-enoic acid;hydride.
What is the SMILES notation for calcium;hexadec-9-enoic acid;hydride?
The canonical SMILES for calcium;hexadec-9-enoic acid;hydride is CCCCCCC=CCCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hexadec-9-enoic acid;hydride?
The InChIKey is VECHIHZZIDDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;/h7-8H,2-6,9-15H2,1H3,(H,17,18);;;/q;+2;2*-1.
What are the key properties of calcium;hexadec-9-enoic acid;hydride?
calcium;hexadec-9-enoic acid;hydride has a molecular weight of 296.51 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hexadec-9-enoic acid;hydride is sourced from PubChem (CID 173150925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).