calcium tetradecyl phosphate

C14H29CaO4P — CID 172742428

IUPACcalcium tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C14H31O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H2,15,16,17);/q;+2/p-2
InChIKeyJGWRZILISPJINX-UHFFFAOYSA-L
MW332.43 g/mol
LogP3.15
Rot. Bonds14

About calcium tetradecyl phosphate

calcium tetradecyl phosphate (PubChem CID 172742428) has the molecular formula C14H29CaO4P and a molecular weight of 332.43 g/mol. Its IUPAC name is calcium tetradecyl phosphate.

Molecular Properties

Compound Namecalcium tetradecyl phosphate
PubChem CID172742428
Molecular FormulaC14H29CaO4P
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Namecalcium tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C14H31O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H2,15,16,17);/q;+2/p-2
InChIKeyJGWRZILISPJINX-UHFFFAOYSA-L
XLogP3.15
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium tetradecyl phosphate 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

calcium dotriacontyl phosphate
CID 164901019
calcium;sodium;pentadecyl phosphate
CID 172731404
calcium hexadecyl phosphate
CID 15662538
dilithium;octacosyl phosphate
CID 139820226
dilithium;tridecyl phosphate
CID 159999815
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
dipotassium;octyl phosphate
CID 29394
bis(neodymium(3+));octyl phosphate
CID 141387677
dipotassium;tetradecyl phosphate
CID 11089999
dilithium;tetradecyl phosphate
CID 139820221

Frequently Asked Questions

What is the IUPAC name of calcium tetradecyl phosphate?
The IUPAC name of calcium tetradecyl phosphate (CID 172742428) is calcium tetradecyl phosphate.
What is the SMILES notation for calcium tetradecyl phosphate?
The canonical SMILES for calcium tetradecyl phosphate is CCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium tetradecyl phosphate?
The InChIKey is JGWRZILISPJINX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H31O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H2,15,16,17);/q;+2/p-2.
What are the key properties of calcium tetradecyl phosphate?
calcium tetradecyl phosphate has a molecular weight of 332.43 g/mol, XLogP of 3.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium tetradecyl phosphate is sourced from PubChem (CID 172742428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).