[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate

C17H33O8P — CID 23629653

IUPAC[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate
SMILESCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
InChIInChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKeyJAXUAGQDLYDLQB-OAHLLOKOSA-N
MW396.42 g/mol
LogP3.49
Rot. Bonds16

About [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate

[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate (PubChem CID 23629653) has the molecular formula C17H33O8P and a molecular weight of 396.42 g/mol. Its IUPAC name is [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate.

Molecular Properties

Compound Name[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate
PubChem CID23629653
Molecular FormulaC17H33O8P
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate
SMILESCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
InChIInChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKeyJAXUAGQDLYDLQB-OAHLLOKOSA-N
XLogP3.49
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate?
The IUPAC name of [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate (CID 23629653) is [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate.
What is the SMILES notation for [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate?
The canonical SMILES for [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate is CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC.
What is the InChIKey of [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate?
The InChIKey is JAXUAGQDLYDLQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1.
What are the key properties of [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate?
[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate has a molecular weight of 396.42 g/mol, XLogP of 3.49, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate is sourced from PubChem (CID 23629653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).