dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid

C50H54O14 — CID 159562956

IUPACdibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
SMILESCCCCCCOC(=O)c1ccc(O)cc1C(=O)OCCCCCC.O=C(O)c1ccccc1C(=O)O.O=C(OCc1ccccc1)c1ccc(O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H18O5.C20H30O5.C8H6O4/c23-18-11-12-19(21(24)26-14-16-7-3-1-4-8-16)20(13-18)22(25)27-15-17-9-5-2-6-10-17;1-3-5-7-9-13-24-19(22)17-12-11-16(21)15-18(17)20(23)25-14-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-13,23H,14-15H2;11-12,15,21H,3-10,13-14H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyMGVSJNIOQLYCOR-UHFFFAOYSA-N
MW878.97 g/mol
LogP10.06
Rot. Bonds20

About dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid

dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid (PubChem CID 159562956) has the molecular formula C50H54O14 and a molecular weight of 878.97 g/mol. Its IUPAC name is dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid.

Molecular Properties

Compound Namedibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
PubChem CID159562956
Molecular FormulaC50H54O14
Molecular Weight878.97 g/mol
Exact Mass878.35
IUPAC Namedibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
SMILESCCCCCCOC(=O)c1ccc(O)cc1C(=O)OCCCCCC.O=C(O)c1ccccc1C(=O)O.O=C(OCc1ccccc1)c1ccc(O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H18O5.C20H30O5.C8H6O4/c23-18-11-12-19(21(24)26-14-16-7-3-1-4-8-16)20(13-18)22(25)27-15-17-9-5-2-6-10-17;1-3-5-7-9-13-24-19(22)17-12-11-16(21)15-18(17)20(23)25-14-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-13,23H,14-15H2;11-12,15,21H,3-10,13-14H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyMGVSJNIOQLYCOR-UHFFFAOYSA-N
XLogP10.06
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.97
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

ethene;2-octoxycarbonylbenzoic acid
CID 157320546
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
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-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid?
The IUPAC name of dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid (CID 159562956) is dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid.
What is the SMILES notation for dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid?
The canonical SMILES for dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid is CCCCCCOC(=O)c1ccc(O)cc1C(=O)OCCCCCC.O=C(O)c1ccccc1C(=O)O.O=C(OCc1ccccc1)c1ccc(O)cc1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid?
The InChIKey is MGVSJNIOQLYCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5.C20H30O5.C8H6O4/c23-18-11-12-19(21(24)26-14-16-7-3-1-4-8-16)20(13-18)22(25)27-15-17-9-5-2-6-10-17;1-3-5-7-9-13-24-19(22)17-12-11-16(21)15-18(17)20(23)25-14-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-13,23H,14-15H2;11-12,15,21H,3-10,13-14H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid?
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid has a molecular weight of 878.97 g/mol, XLogP of 10.06, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid is sourced from PubChem (CID 159562956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).