calcium undecanedioate

C11H18CaO4 — CID 140969229

IUPACcalcium undecanedioate
SMILESO=C([O-])CCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C11H20O4.Ca/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;/h1-9H2,(H,12,13)(H,14,15);/q;+2/p-2
InChIKeyVVDHYAMEOKTSRM-UHFFFAOYSA-L
MW254.34 g/mol
LogP-0.38
Rot. Bonds10

About calcium undecanedioate

calcium undecanedioate (PubChem CID 140969229) has the molecular formula C11H18CaO4 and a molecular weight of 254.34 g/mol. Its IUPAC name is calcium undecanedioate.

Molecular Properties

Compound Namecalcium undecanedioate
PubChem CID140969229
Molecular FormulaC11H18CaO4
Molecular Weight254.34 g/mol
Exact Mass254.08
IUPAC Namecalcium undecanedioate
SMILESO=C([O-])CCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C11H20O4.Ca/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;/h1-9H2,(H,12,13)(H,14,15);/q;+2/p-2
InChIKeyVVDHYAMEOKTSRM-UHFFFAOYSA-L
XLogP-0.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Azelaic Acid
CID 2266
Sebacic Acid
CID 5192
Dodecanedioic Acid
CID 12736
Suberic acid
CID 10457
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Hexadecanedioic acid
CID 10459
Tridecanedioic acid
CID 10458
Undecanedioic Acid
CID 15816

Frequently Asked Questions

What is the IUPAC name of calcium undecanedioate?
The IUPAC name of calcium undecanedioate (CID 140969229) is calcium undecanedioate.
What is the SMILES notation for calcium undecanedioate?
The canonical SMILES for calcium undecanedioate is O=C([O-])CCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium undecanedioate?
The InChIKey is VVDHYAMEOKTSRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H20O4.Ca/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;/h1-9H2,(H,12,13)(H,14,15);/q;+2/p-2.
What are the key properties of calcium undecanedioate?
calcium undecanedioate has a molecular weight of 254.34 g/mol, XLogP of -0.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium undecanedioate is sourced from PubChem (CID 140969229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).