2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate

C33H38O8 — CID 158248941

IUPAC2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.CCCOC(=O)c1ccccc1C(=O)OCCC
InChIInChI=1S/C19H20O4.C14H18O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15;1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h4-12H,2-3,13-14H2,1H3;5-8H,3-4,9-10H2,1-2H3
InChIKeyGGLXVBYLKHSVJI-UHFFFAOYSA-N
MW562.66 g/mol
LogP6.82
Rot. Bonds13

About 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate (PubChem CID 158248941) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
PubChem CID158248941
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.CCCOC(=O)c1ccccc1C(=O)OCCC
InChIInChI=1S/C19H20O4.C14H18O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15;1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h4-12H,2-3,13-14H2,1H3;5-8H,3-4,9-10H2,1-2H3
InChIKeyGGLXVBYLKHSVJI-UHFFFAOYSA-N
XLogP6.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
dibutyl benzene-1,2-dicarboxylate
CID 69108201
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuterio(1,2,3,4,5,6-13C6)cyclohexa-2,4,6-triene-1,2-dicarboxylate
CID 169434204
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate (CID 158248941) is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.CCCOC(=O)c1ccccc1C(=O)OCCC.
What is the InChIKey of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate?
The InChIKey is GGLXVBYLKHSVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4.C14H18O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15;1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h4-12H,2-3,13-14H2,1H3;5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate?
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate has a molecular weight of 562.66 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 158248941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).