(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate

C16H31O8P — CID 138213596

IUPAC(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
SMILESCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C16H31O8P/c1-3-5-7-9-11-16(18)24-14(13-23-25(19,20)21)12-22-15(17)10-8-6-4-2/h14H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyMRHSDQZVWHTDMF-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.10
Rot. Bonds15

About (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate (PubChem CID 138213596) has the molecular formula C16H31O8P and a molecular weight of 382.39 g/mol. Its IUPAC name is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate.

Molecular Properties

Compound Name(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
PubChem CID138213596
Molecular FormulaC16H31O8P
Molecular Weight382.39 g/mol
Exact Mass382.18
IUPAC Name(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
SMILESCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C16H31O8P/c1-3-5-7-9-11-16(18)24-14(13-23-25(19,20)21)12-22-15(17)10-8-6-4-2/h14H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyMRHSDQZVWHTDMF-UHFFFAOYSA-N
XLogP3.10
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.10
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

[(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-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate?
The IUPAC name of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate (CID 138213596) is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate.
What is the SMILES notation for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate?
The canonical SMILES for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate is CCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O.
What is the InChIKey of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate?
The InChIKey is MRHSDQZVWHTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O8P/c1-3-5-7-9-11-16(18)24-14(13-23-25(19,20)21)12-22-15(17)10-8-6-4-2/h14H,3-13H2,1-2H3,(H2,19,20,21).
What are the key properties of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate?
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate has a molecular weight of 382.39 g/mol, XLogP of 3.10, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate is sourced from PubChem (CID 138213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).