[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate

C28H38O8 — CID 91069074

IUPAC[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1OCC(COC(=O)c1ccccc1O)OCC(C)O
InChIInChI=1S/C28H38O8/c1-4-6-7-12-21(5-2)36-28(32)24-14-9-11-16-26(24)34-18-22(33-17-20(3)29)19-35-27(31)23-13-8-10-15-25(23)30/h8-11,13-16,20-22,29-30H,4-7,12,17-19H2,1-3H3
InChIKeyGRUIWNQKXMZWDQ-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.91
Rot. Bonds16

About [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate

[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate (PubChem CID 91069074) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate
PubChem CID91069074
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1OCC(COC(=O)c1ccccc1O)OCC(C)O
InChIInChI=1S/C28H38O8/c1-4-6-7-12-21(5-2)36-28(32)24-14-9-11-16-26(24)34-18-22(33-17-20(3)29)19-35-27(31)23-13-8-10-15-25(23)30/h8-11,13-16,20-22,29-30H,4-7,12,17-19H2,1-3H3
InChIKeyGRUIWNQKXMZWDQ-UHFFFAOYSA-N
XLogP4.91
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate with MolForge

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Related Compounds

1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
1,3-bis[(2-methoxybenzoyl)oxy]propan-2-yl 2-hydroxybenzoate
CID 71068223
octan-3-yl 2-aminobenzoate
CID 135329802
octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate
CID 3909046
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
pentadecan-5-yl 2-methoxybenzoate
CID 531554
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate?
The IUPAC name of [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate (CID 91069074) is [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate is CCCCCC(CC)OC(=O)c1ccccc1OCC(COC(=O)c1ccccc1O)OCC(C)O.
What is the InChIKey of [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate?
The InChIKey is GRUIWNQKXMZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c1-4-6-7-12-21(5-2)36-28(32)24-14-9-11-16-26(24)34-18-22(33-17-20(3)29)19-35-27(31)23-13-8-10-15-25(23)30/h8-11,13-16,20-22,29-30H,4-7,12,17-19H2,1-3H3.
What are the key properties of [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate?
[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate has a molecular weight of 502.60 g/mol, XLogP of 4.91, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate is sourced from PubChem (CID 91069074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).