[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid

C16H31O8P — CID 21393265

IUPAC[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid
SMILESCCCCC(O)COC(=O)C(CC)(C(CC)C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C16H31O8P/c1-5-9-10-12(17)11-24-15(19)16(7-3,25(20,21)22)13(6-2)14(18)23-8-4/h12-13,17H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyXLBUQDIYTAHAAD-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.00
Rot. Bonds12

About [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid

[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid (PubChem CID 21393265) has the molecular formula C16H31O8P and a molecular weight of 382.39 g/mol. Its IUPAC name is [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid
PubChem CID21393265
Molecular FormulaC16H31O8P
Molecular Weight382.39 g/mol
Exact Mass382.18
IUPAC Name[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid
SMILESCCCCC(O)COC(=O)C(CC)(C(CC)C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C16H31O8P/c1-5-9-10-12(17)11-24-15(19)16(7-3,25(20,21)22)13(6-2)14(18)23-8-4/h12-13,17H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyXLBUQDIYTAHAAD-UHFFFAOYSA-N
XLogP2.00
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyhexyl hydrogen carbonate
CID 87255598
(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid
CID 23462690
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxytridecyl acetate
CID 170716401
ethyl (5R)-5-hydroxynonanoate
CID 118890324
2-aminononan-5-ol
CID 123577589
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
hexan-2-amine;phosphoric acid;propane
CID 175129773
2,6-dihydroxyoctyl acetate
CID 58013533
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758

Frequently Asked Questions

What is the IUPAC name of [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid?
The IUPAC name of [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid (CID 21393265) is [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid.
What is the SMILES notation for [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid?
The canonical SMILES for [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid is CCCCC(O)COC(=O)C(CC)(C(CC)C(=O)OCC)P(=O)(O)O.
What is the InChIKey of [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid?
The InChIKey is XLBUQDIYTAHAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O8P/c1-5-9-10-12(17)11-24-15(19)16(7-3,25(20,21)22)13(6-2)14(18)23-8-4/h12-13,17H,5-11H2,1-4H3,(H2,20,21,22).
What are the key properties of [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid?
[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid has a molecular weight of 382.39 g/mol, XLogP of 2.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid is sourced from PubChem (CID 21393265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).