4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid

C15H26O7 — CID 101278555

IUPAC4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
SMILESCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C15H26O7/c1-2-3-4-5-6-7-14(19)21-10-12(16)11-22-15(20)9-8-13(17)18/h12,16H,2-11H2,1H3,(H,17,18)
InChIKeyCTCQOBLZZPYXKF-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.66
Rot. Bonds13

About 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid

4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid (PubChem CID 101278555) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
PubChem CID101278555
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
SMILESCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C15H26O7/c1-2-3-4-5-6-7-14(19)21-10-12(16)11-22-15(20)9-8-13(17)18/h12,16H,2-11H2,1H3,(H,17,18)
InChIKeyCTCQOBLZZPYXKF-UHFFFAOYSA-N
XLogP1.66
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid
CID 171761784

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid (CID 101278555) is 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid is CCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid?
The InChIKey is CTCQOBLZZPYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7/c1-2-3-4-5-6-7-14(19)21-10-12(16)11-22-15(20)9-8-13(17)18/h12,16H,2-11H2,1H3,(H,17,18).
What are the key properties of 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid?
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid is sourced from PubChem (CID 101278555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).