(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid

C16H33O6P — CID 11515869

IUPAC(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid
SMILESCCCCCCCCCCCC(=O)OCC(CP(=O)(O)O)OC
InChIInChI=1S/C16H33O6P/c1-3-4-5-6-7-8-9-10-11-12-16(17)22-13-15(21-2)14-23(18,19)20/h15H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyNHMPLDFLOWOKML-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.64
Rot. Bonds15

About (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid

(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid (PubChem CID 11515869) has the molecular formula C16H33O6P and a molecular weight of 352.41 g/mol. Its IUPAC name is (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid.

Molecular Properties

Compound Name(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid
PubChem CID11515869
Molecular FormulaC16H33O6P
Molecular Weight352.41 g/mol
Exact Mass352.20
IUPAC Name(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid
SMILESCCCCCCCCCCCC(=O)OCC(CP(=O)(O)O)OC
InChIInChI=1S/C16H33O6P/c1-3-4-5-6-7-8-9-10-11-12-16(17)22-13-15(21-2)14-23(18,19)20/h15H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyNHMPLDFLOWOKML-UHFFFAOYSA-N
XLogP3.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
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

2,3-dimethoxypropyl pentadecanoate
CID 528846
[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate
CID 164685657
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131804771
[(2R)-2,3-di(tetradecanoyloxy)propyl] heptadecanoate
CID 56936555
(2-icosanoyloxy-3-tetradecanoyloxypropyl) docosanoate
CID 132972944
[(2S)-1-decanoyloxy-3-heptadecanoyloxypropan-2-yl] henicosanoate
CID 131778790
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
CID 165291031
(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
CID 165243918
[(2S)-2-decanoyloxy-3-heptadecanoyloxypropyl] icosanoate
CID 131813482
[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 131779132
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944

Frequently Asked Questions

What is the IUPAC name of (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid?
The IUPAC name of (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid (CID 11515869) is (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid.
What is the SMILES notation for (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid?
The canonical SMILES for (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid is CCCCCCCCCCCC(=O)OCC(CP(=O)(O)O)OC.
What is the InChIKey of (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid?
The InChIKey is NHMPLDFLOWOKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33O6P/c1-3-4-5-6-7-8-9-10-11-12-16(17)22-13-15(21-2)14-23(18,19)20/h15H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid?
(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid has a molecular weight of 352.41 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-2-methoxypropyl)phosphonic acid is sourced from PubChem (CID 11515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).