calcium undec-10-enoate

C11H19CaO2+ — CID 23617473

IUPACcalcium undec-10-enoate
SMILESC=CCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C11H20O2.Ca/c1-2-3-4-5-6-7-8-9-10-11(12)13;/h2H,1,3-10H2,(H,12,13);/q;+2/p-1
InChIKeyMBVZFDMYDDNIBN-UHFFFAOYSA-M
MW223.35 g/mol
LogP1.66
Rot. Bonds9

About calcium undec-10-enoate

calcium undec-10-enoate (PubChem CID 23617473) has the molecular formula C11H19CaO2+ and a molecular weight of 223.35 g/mol. Its IUPAC name is calcium undec-10-enoate.

Molecular Properties

Compound Namecalcium undec-10-enoate
PubChem CID23617473
Molecular FormulaC11H19CaO2+
Molecular Weight223.35 g/mol
Exact Mass223.10
IUPAC Namecalcium undec-10-enoate
SMILESC=CCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C11H20O2.Ca/c1-2-3-4-5-6-7-8-9-10-11(12)13;/h2H,1,3-10H2,(H,12,13);/q;+2/p-1
InChIKeyMBVZFDMYDDNIBN-UHFFFAOYSA-M
XLogP1.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

cobalt;undec-10-enoate
CID 160733678
iron(2+);bis(undec-10-enoate)
CID 89315244
lithium dec-9-enoate
CID 23716774
diethylalumanylium;undec-10-enoate
CID 21401828
indium(3+);octadec-1-ene;tris(tetradecanoate)
CID 175277283
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
calcium;decanedioate;prop-2-enoic acid
CID 157321777
tricosa-1,22-dien-12-one
CID 86210796
tridecanedioate
CID 6994474

Frequently Asked Questions

What is the IUPAC name of calcium undec-10-enoate?
The IUPAC name of calcium undec-10-enoate (CID 23617473) is calcium undec-10-enoate.
What is the SMILES notation for calcium undec-10-enoate?
The canonical SMILES for calcium undec-10-enoate is C=CCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium undec-10-enoate?
The InChIKey is MBVZFDMYDDNIBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O2.Ca/c1-2-3-4-5-6-7-8-9-10-11(12)13;/h2H,1,3-10H2,(H,12,13);/q;+2/p-1.
What are the key properties of calcium undec-10-enoate?
calcium undec-10-enoate has a molecular weight of 223.35 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium undec-10-enoate is sourced from PubChem (CID 23617473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).