4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate

C22H34O7 — CID 164970685

IUPAC4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCC(CCCO)(CCCO)CCOCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H34O7/c1-3-22(10-4-13-23,11-5-14-24)12-15-28-16-17-29-21(26)19-8-6-18(7-9-19)20(25)27-2/h6-9,23-24H,3-5,10-17H2,1-2H3
InChIKeyDBUHPDUBPMIWPL-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.98
Rot. Bonds15

About 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 164970685) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID164970685
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCC(CCCO)(CCCO)CCOCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H34O7/c1-3-22(10-4-13-23,11-5-14-24)12-15-28-16-17-29-21(26)19-8-6-18(7-9-19)20(25)27-2/h6-9,23-24H,3-5,10-17H2,1-2H3
InChIKeyDBUHPDUBPMIWPL-UHFFFAOYSA-N
XLogP2.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 159819585
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate
CID 159548911
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 164970685) is 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate is CCC(CCCO)(CCCO)CCOCCOC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is DBUHPDUBPMIWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-3-22(10-4-13-23,11-5-14-24)12-15-28-16-17-29-21(26)19-8-6-18(7-9-19)20(25)27-2/h6-9,23-24H,3-5,10-17H2,1-2H3.
What are the key properties of 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 410.51 g/mol, XLogP of 2.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 164970685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).