diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate

C29H48O7 — CID 139331739

IUPACdiethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)O.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C17H34O3.C12H14O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h16,18H,3-15H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyIVVGBPZOGVXXPP-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.65
Rot. Bonds18

About diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate

diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate (PubChem CID 139331739) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate.

Molecular Properties

Compound Namediethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate
PubChem CID139331739
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Namediethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)O.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C17H34O3.C12H14O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h16,18H,3-15H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyIVVGBPZOGVXXPP-UHFFFAOYSA-N
XLogP6.65
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate?
The IUPAC name of diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate (CID 139331739) is diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate.
What is the SMILES notation for diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate?
The canonical SMILES for diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate is CCCCCCCCCCCCCCOC(=O)C(C)O.CCOC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate?
The InChIKey is IVVGBPZOGVXXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3.C12H14O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h16,18H,3-15H2,1-2H3;5-8H,3-4H2,1-2H3.
What are the key properties of diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate?
diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate has a molecular weight of 508.70 g/mol, XLogP of 6.65, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate is sourced from PubChem (CID 139331739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).