(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate

C33H67O7P — CID 10054421

IUPAC(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)
InChIKeyAXTWIJRMOQPSLU-UHFFFAOYSA-N
MW606.87 g/mol
LogP10.21
Rot. Bonds33

About (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate

(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate (PubChem CID 10054421) has the molecular formula C33H67O7P and a molecular weight of 606.87 g/mol. Its IUPAC name is (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate.

Molecular Properties

Compound Name(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
PubChem CID10054421
Molecular FormulaC33H67O7P
Molecular Weight606.87 g/mol
Exact Mass606.46
IUPAC Name(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)
InChIKeyAXTWIJRMOQPSLU-UHFFFAOYSA-N
XLogP10.21
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.87
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 52929611
[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
CID 101268835
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 52929603
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 52929617
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
CID 138224232
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
CID 138213596

Frequently Asked Questions

What is the IUPAC name of (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate?
The IUPAC name of (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate (CID 10054421) is (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate.
What is the SMILES notation for (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate?
The canonical SMILES for (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate?
The InChIKey is AXTWIJRMOQPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37).
What are the key properties of (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate?
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate has a molecular weight of 606.87 g/mol, XLogP of 10.21, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate is sourced from PubChem (CID 10054421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).