(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate

C15H29O8P — CID 138126690

IUPAC(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O
InChIInChI=1S/C15H29O8P/c1-3-4-5-6-7-8-9-10-15(17)23-14(11-21-13(2)16)12-22-24(18,19)20/h14H,3-12H2,1-2H3,(H2,18,19,20)
InChIKeyBHXRCRMPZVVHFO-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.71
Rot. Bonds14

About (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate

(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate (PubChem CID 138126690) has the molecular formula C15H29O8P and a molecular weight of 368.36 g/mol. Its IUPAC name is (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate
PubChem CID138126690
Molecular FormulaC15H29O8P
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O
InChIInChI=1S/C15H29O8P/c1-3-4-5-6-7-8-9-10-15(17)23-14(11-21-13(2)16)12-22-24(18,19)20/h14H,3-12H2,1-2H3,(H2,18,19,20)
InChIKeyBHXRCRMPZVVHFO-UHFFFAOYSA-N
XLogP2.71
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.71
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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Related Compounds

(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 138177055
(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138213262
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
CID 138224232
[(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

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate?
The IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate (CID 138126690) is (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate.
What is the SMILES notation for (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate?
The canonical SMILES for (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate is CCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O.
What is the InChIKey of (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate?
The InChIKey is BHXRCRMPZVVHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O8P/c1-3-4-5-6-7-8-9-10-15(17)23-14(11-21-13(2)16)12-22-24(18,19)20/h14H,3-12H2,1-2H3,(H2,18,19,20).
What are the key properties of (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate?
(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate has a molecular weight of 368.36 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate is sourced from PubChem (CID 138126690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).