(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate

C16H33O7P — CID 131821852

IUPAC(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C16H33O7P/c1-3-14(2)10-8-6-4-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyJKRXHZXDGVADEJ-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.17
Rot. Bonds15

About (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate

(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate (PubChem CID 131821852) has the molecular formula C16H33O7P and a molecular weight of 368.41 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate
PubChem CID131821852
Molecular FormulaC16H33O7P
Molecular Weight368.41 g/mol
Exact Mass368.20
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C16H33O7P/c1-3-14(2)10-8-6-4-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyJKRXHZXDGVADEJ-UHFFFAOYSA-N
XLogP3.17
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
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)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate
CID 131823187
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131823183
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131823190
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate
CID 131823206
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate (CID 131821852) is (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate is CCC(C)CCCCCCCCC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate?
The InChIKey is JKRXHZXDGVADEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33O7P/c1-3-14(2)10-8-6-4-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21).
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate?
(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate has a molecular weight of 368.41 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate is sourced from PubChem (CID 131821852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).