calcium bis(2-hexadecoxy-2-oxoacetate)

C36H66CaO8 — CID 161005993

IUPACcalcium bis(2-hexadecoxy-2-oxoacetate)
SMILESCCCCCCCCCCCCCCCCOC(=O)C(=O)[O-].CCCCCCCCCCCCCCCCOC(=O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H34O4.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18(21)17(19)20;/h2*2-16H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyTWMVNHOWPQCYHZ-UHFFFAOYSA-L
MW666.99 g/mol
LogP7.14
Rot. Bonds30

About calcium bis(2-hexadecoxy-2-oxoacetate)

calcium bis(2-hexadecoxy-2-oxoacetate) (PubChem CID 161005993) has the molecular formula C36H66CaO8 and a molecular weight of 666.99 g/mol. Its IUPAC name is calcium bis(2-hexadecoxy-2-oxoacetate).

Molecular Properties

Compound Namecalcium bis(2-hexadecoxy-2-oxoacetate)
PubChem CID161005993
Molecular FormulaC36H66CaO8
Molecular Weight666.99 g/mol
Exact Mass666.44
IUPAC Namecalcium bis(2-hexadecoxy-2-oxoacetate)
SMILESCCCCCCCCCCCCCCCCOC(=O)C(=O)[O-].CCCCCCCCCCCCCCCCOC(=O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H34O4.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18(21)17(19)20;/h2*2-16H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyTWMVNHOWPQCYHZ-UHFFFAOYSA-L
XLogP7.14
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze calcium bis(2-hexadecoxy-2-oxoacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-nonoxy-2-oxoacetate
CID 102118471
ditridecyl oxalate
CID 18377796
hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate
CID 19816604
hexadecyl 2-oxooctanoate
CID 145051782
hexyl carbonate;tin(4+)
CID 161248658
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
tetradecyl 3-bromo-2-oxopropanoate
CID 134208650
octyl 3-bromo-2-oxopropanoate
CID 134208644
hexyl 3-bromo-2-oxopropanoate
CID 23332064
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
dodecyl carbonate;methylazanium
CID 141334888

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-hexadecoxy-2-oxoacetate)?
The IUPAC name of calcium bis(2-hexadecoxy-2-oxoacetate) (CID 161005993) is calcium bis(2-hexadecoxy-2-oxoacetate).
What is the SMILES notation for calcium bis(2-hexadecoxy-2-oxoacetate)?
The canonical SMILES for calcium bis(2-hexadecoxy-2-oxoacetate) is CCCCCCCCCCCCCCCCOC(=O)C(=O)[O-].CCCCCCCCCCCCCCCCOC(=O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-hexadecoxy-2-oxoacetate)?
The InChIKey is TWMVNHOWPQCYHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H34O4.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18(21)17(19)20;/h2*2-16H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of calcium bis(2-hexadecoxy-2-oxoacetate)?
calcium bis(2-hexadecoxy-2-oxoacetate) has a molecular weight of 666.99 g/mol, XLogP of 7.14, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-hexadecoxy-2-oxoacetate) is sourced from PubChem (CID 161005993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).