1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate

C22H34O7 — CID 159819585

IUPAC1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
SMILESCCC(CCO)(CCCO)CCCOC(=O)c1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C22H34O7/c1-3-22(12-14-24,10-4-13-23)11-5-15-28-20(25)18-6-8-19(9-7-18)21(26)29-17-16-27-2/h6-9,23-24H,3-5,10-17H2,1-2H3
InChIKeyNMBGHPHZWYJKIL-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.98
Rot. Bonds15

About 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate

1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate (PubChem CID 159819585) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
PubChem CID159819585
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
SMILESCCC(CCO)(CCCO)CCCOC(=O)c1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C22H34O7/c1-3-22(12-14-24,10-4-13-23)11-5-15-28-20(25)18-6-8-19(9-7-18)21(26)29-17-16-27-2/h6-9,23-24H,3-5,10-17H2,1-2H3
InChIKeyNMBGHPHZWYJKIL-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'}

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Related Compounds

4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 164970685
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate (CID 159819585) is 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate is CCC(CCO)(CCCO)CCCOC(=O)c1ccc(C(=O)OCCOC)cc1.
What is the InChIKey of 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
The InChIKey is NMBGHPHZWYJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-3-22(12-14-24,10-4-13-23)11-5-15-28-20(25)18-6-8-19(9-7-18)21(26)29-17-16-27-2/h6-9,23-24H,3-5,10-17H2,1-2H3.
What are the key properties of 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) 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 1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 159819585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).