calcium;octadec-9-enoic acid;oxygen(2-)

C18H34CaO3 — CID 160947643

IUPACcalcium;octadec-9-enoic acid;oxygen(2-)
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.[Ca+2].[O-2]
InChIInChI=1S/C18H34O2.Ca.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/q;+2;-2
InChIKeySVIDRYDEHVBDBU-UHFFFAOYSA-N
MW338.55 g/mol
LogP5.61
Rot. Bonds15

About calcium;octadec-9-enoic acid;oxygen(2-)

calcium;octadec-9-enoic acid;oxygen(2-) (PubChem CID 160947643) has the molecular formula C18H34CaO3 and a molecular weight of 338.55 g/mol. Its IUPAC name is calcium;octadec-9-enoic acid;oxygen(2-).

Molecular Properties

Compound Namecalcium;octadec-9-enoic acid;oxygen(2-)
PubChem CID160947643
Molecular FormulaC18H34CaO3
Molecular Weight338.55 g/mol
Exact Mass338.21
IUPAC Namecalcium;octadec-9-enoic acid;oxygen(2-)
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.[Ca+2].[O-2]
InChIInChI=1S/C18H34O2.Ca.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/q;+2;-2
InChIKeySVIDRYDEHVBDBU-UHFFFAOYSA-N
XLogP5.61
TPSA65.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.55
LogP ≤ 55.61
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;hexadec-9-enoic acid;hydride
CID 173150925
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
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;octadec-9-enoic acid;oxygen(2-)?
The IUPAC name of calcium;octadec-9-enoic acid;oxygen(2-) (CID 160947643) is calcium;octadec-9-enoic acid;oxygen(2-).
What is the SMILES notation for calcium;octadec-9-enoic acid;oxygen(2-)?
The canonical SMILES for calcium;octadec-9-enoic acid;oxygen(2-) is CCCCCCCCC=CCCCCCCCC(=O)O.[Ca+2].[O-2].
What is the InChIKey of calcium;octadec-9-enoic acid;oxygen(2-)?
The InChIKey is SVIDRYDEHVBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.Ca.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/q;+2;-2.
What are the key properties of calcium;octadec-9-enoic acid;oxygen(2-)?
calcium;octadec-9-enoic acid;oxygen(2-) has a molecular weight of 338.55 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;octadec-9-enoic acid;oxygen(2-) is sourced from PubChem (CID 160947643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).