dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate

C35H52O6 — CID 69347362

IUPACdimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C25H42O2.C10H10O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h17-19,21-22H,2-16,20,23H2,1H3;3-6H,1-2H3
InChIKeyWBMKQSBEDGHHKI-UHFFFAOYSA-N
MW568.80 g/mol
LogP9.36
Rot. Bonds20

About dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate

dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate (PubChem CID 69347362) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate.

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
PubChem CID69347362
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Namedimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C25H42O2.C10H10O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h17-19,21-22H,2-16,20,23H2,1H3;3-6H,1-2H3
InChIKeyWBMKQSBEDGHHKI-UHFFFAOYSA-N
XLogP9.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate (CID 69347362) is dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate.
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1.COC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate?
The InChIKey is WBMKQSBEDGHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2.C10H10O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h17-19,21-22H,2-16,20,23H2,1H3;3-6H,1-2H3.
What are the key properties of dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate?
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate has a molecular weight of 568.80 g/mol, XLogP of 9.36, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate is sourced from PubChem (CID 69347362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).