calcium dotriacontyl phosphate

C32H65CaO4P — CID 164901019

IUPACcalcium dotriacontyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C32H67O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-37(33,34)35;/h2-32H2,1H3,(H2,33,34,35);/q;+2/p-2
InChIKeyPGSXAGNBZFQBGR-UHFFFAOYSA-L
MW584.92 g/mol
LogP10.17
Rot. Bonds32

About calcium dotriacontyl phosphate

calcium dotriacontyl phosphate (PubChem CID 164901019) has the molecular formula C32H65CaO4P and a molecular weight of 584.92 g/mol. Its IUPAC name is calcium dotriacontyl phosphate.

Molecular Properties

Compound Namecalcium dotriacontyl phosphate
PubChem CID164901019
Molecular FormulaC32H65CaO4P
Molecular Weight584.92 g/mol
Exact Mass584.42
IUPAC Namecalcium dotriacontyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C32H67O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-37(33,34)35;/h2-32H2,1H3,(H2,33,34,35);/q;+2/p-2
InChIKeyPGSXAGNBZFQBGR-UHFFFAOYSA-L
XLogP10.17
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.92
LogP ≤ 510.17
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'}

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Related Compounds

calcium tetradecyl phosphate
CID 172742428
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
dilithium;tetradecyl phosphate
CID 139820221
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

Frequently Asked Questions

What is the IUPAC name of calcium dotriacontyl phosphate?
The IUPAC name of calcium dotriacontyl phosphate (CID 164901019) is calcium dotriacontyl phosphate.
What is the SMILES notation for calcium dotriacontyl phosphate?
The canonical SMILES for calcium dotriacontyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium dotriacontyl phosphate?
The InChIKey is PGSXAGNBZFQBGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H67O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-37(33,34)35;/h2-32H2,1H3,(H2,33,34,35);/q;+2/p-2.
What are the key properties of calcium dotriacontyl phosphate?
calcium dotriacontyl phosphate has a molecular weight of 584.92 g/mol, XLogP of 10.17, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium dotriacontyl phosphate is sourced from PubChem (CID 164901019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).