calcium bis(undec-10-enoate)

C22H38CaO4 — CID 14865

IUPACcalcium bis(undec-10-enoate)
SMILESC=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2
InChIKeyCLOKKBBIKHZGNX-UHFFFAOYSA-L
MW406.62 g/mol
LogP3.71
Rot. Bonds18

About calcium bis(undec-10-enoate)

calcium bis(undec-10-enoate) (PubChem CID 14865) has the molecular formula C22H38CaO4 and a molecular weight of 406.62 g/mol. Its IUPAC name is calcium bis(undec-10-enoate).

Molecular Properties

Compound Namecalcium bis(undec-10-enoate)
PubChem CID14865
Molecular FormulaC22H38CaO4
Molecular Weight406.62 g/mol
Exact Mass406.24
IUPAC Namecalcium bis(undec-10-enoate)
SMILESC=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2
InChIKeyCLOKKBBIKHZGNX-UHFFFAOYSA-L
XLogP3.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Undecylenic Acid
CID 5634
Sodium Oleate
CID 23665730
Potassium Oleate
CID 23665571
Oleic acid, ion(1-)
CID 5460221
Methyl 10-undecenoate
CID 8138
Zinc Undecylenate
CID 11179
Zinc Oleate
CID 6436086
Methyl 9-decenoate
CID 1778877
9-Decenoic acid
CID 61743
Mercury oleate
CID 6433251
Aluminum oleate
CID 6433210
Stannous oleate
CID 22297784

Frequently Asked Questions

What is the IUPAC name of calcium bis(undec-10-enoate)?
The IUPAC name of calcium bis(undec-10-enoate) (CID 14865) is calcium bis(undec-10-enoate).
What is the SMILES notation for calcium bis(undec-10-enoate)?
The canonical SMILES for calcium bis(undec-10-enoate) is C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(undec-10-enoate)?
The InChIKey is CLOKKBBIKHZGNX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(undec-10-enoate)?
calcium bis(undec-10-enoate) has a molecular weight of 406.62 g/mol, XLogP of 3.71, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(undec-10-enoate) is sourced from PubChem (CID 14865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).