calcium hexadecyl phosphate

C16H33CaO4P — CID 15662538

IUPACcalcium hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C16H35O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);/q;+2/p-2
InChIKeyDHJGVCITGOCTCA-UHFFFAOYSA-L
MW360.49 g/mol
LogP3.93
Rot. Bonds16

About calcium hexadecyl phosphate

calcium hexadecyl phosphate (PubChem CID 15662538) has the molecular formula C16H33CaO4P and a molecular weight of 360.49 g/mol. Its IUPAC name is calcium hexadecyl phosphate.

Molecular Properties

Compound Namecalcium hexadecyl phosphate
PubChem CID15662538
Molecular FormulaC16H33CaO4P
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Namecalcium hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C16H35O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);/q;+2/p-2
InChIKeyDHJGVCITGOCTCA-UHFFFAOYSA-L
XLogP3.93
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.93
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 dotriacontyl phosphate
CID 164901019
calcium tetradecyl phosphate
CID 172742428
calcium;sodium;pentadecyl phosphate
CID 172731404
dipotassium;octyl phosphate
CID 29394
dilithium;tetradecyl phosphate
CID 139820221
dilithium;tridecyl phosphate
CID 159999815
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
bis(neodymium(3+));octyl phosphate
CID 141387677
dipotassium;tetradecyl phosphate
CID 11089999
dipotassium;octadecyl phosphate
CID 20511704

Frequently Asked Questions

What is the IUPAC name of calcium hexadecyl phosphate?
The IUPAC name of calcium hexadecyl phosphate (CID 15662538) is calcium hexadecyl phosphate.
What is the SMILES notation for calcium hexadecyl phosphate?
The canonical SMILES for calcium hexadecyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium hexadecyl phosphate?
The InChIKey is DHJGVCITGOCTCA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H35O4P.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);/q;+2/p-2.
What are the key properties of calcium hexadecyl phosphate?
calcium hexadecyl phosphate has a molecular weight of 360.49 g/mol, XLogP of 3.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium hexadecyl phosphate is sourced from PubChem (CID 15662538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).