(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate

C42H83O8P — CID 133021328

IUPAC(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,45,46,47)
InChIKeyVXNFYEFBMDTJBD-UHFFFAOYSA-N
MW747.09 g/mol
LogP13.24
Rot. Bonds41

About (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate

(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate (PubChem CID 133021328) has the molecular formula C42H83O8P and a molecular weight of 747.09 g/mol. Its IUPAC name is (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate.

Molecular Properties

Compound Name(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
PubChem CID133021328
Molecular FormulaC42H83O8P
Molecular Weight747.09 g/mol
Exact Mass746.58
IUPAC Name(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,45,46,47)
InChIKeyVXNFYEFBMDTJBD-UHFFFAOYSA-N
XLogP13.24
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.09
LogP ≤ 513.24
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'}

Analyze (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate 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

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate?
The IUPAC name of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate (CID 133021328) is (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate.
What is the SMILES notation for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate?
The canonical SMILES for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate?
The InChIKey is VXNFYEFBMDTJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,45,46,47).
What are the key properties of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate?
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate has a molecular weight of 747.09 g/mol, XLogP of 13.24, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate is sourced from PubChem (CID 133021328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).