benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate

C27H26O8 — CID 160503176

IUPACbenzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H20O4.C8H6O4/c1-2-3-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-15-7-5-4-6-8-15;9-7(10)5-2-1-3-6(4-5)8(11)12/h4-12H,2-3,13-14H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyQSBARXMXSLRWQA-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.08
Rot. Bonds9

About benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate

benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate (PubChem CID 160503176) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
PubChem CID160503176
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Namebenzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H20O4.C8H6O4/c1-2-3-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-15-7-5-4-6-8-15;9-7(10)5-2-1-3-6(4-5)8(11)12/h4-12H,2-3,13-14H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyQSBARXMXSLRWQA-UHFFFAOYSA-N
XLogP5.08
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
(111C)butyl benzoate
CID 11994383
butyl benzoate;hexyl benzoate
CID 22163024
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate?
The IUPAC name of benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate (CID 160503176) is benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate?
The canonical SMILES for benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate?
The InChIKey is QSBARXMXSLRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4.C8H6O4/c1-2-3-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-15-7-5-4-6-8-15;9-7(10)5-2-1-3-6(4-5)8(11)12/h4-12H,2-3,13-14H2,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate?
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate has a molecular weight of 478.50 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 160503176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).