(2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate

C35H69O8P — CID 3099

IUPAC(2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)
InChIKeyPORPENFLTBBHSG-UHFFFAOYSA-N
MW648.90 g/mol
LogP10.51
Rot. Bonds34

About (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate

(2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate (PubChem CID 3099) has the molecular formula C35H69O8P and a molecular weight of 648.90 g/mol. Its IUPAC name is (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate.

Molecular Properties

Compound Name(2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate
PubChem CID3099
Molecular FormulaC35H69O8P
Molecular Weight648.90 g/mol
Exact Mass648.47
IUPAC Name(2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)
InChIKeyPORPENFLTBBHSG-UHFFFAOYSA-N
XLogP10.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate?
The IUPAC name of (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate (CID 3099) is (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate.
What is the SMILES notation for (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate?
The canonical SMILES for (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate?
The InChIKey is PORPENFLTBBHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40).
What are the key properties of (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate?
(2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate has a molecular weight of 648.90 g/mol, XLogP of 10.51, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyloxy-3-phosphonooxypropyl) hexadecanoate is sourced from PubChem (CID 3099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).