diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate

C36H46O4 — CID 70005633

IUPACdiphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1CCCCCCCC
InChIInChI=1S/C36H46O4/c1-3-5-7-9-11-15-21-29-27-28-33(35(37)39-30-22-16-13-17-23-30)34(32(29)26-20-12-10-8-6-4-2)36(38)40-31-24-18-14-19-25-31/h13-14,16-19,22-25,27-28H,3-12,15,20-21,26H2,1-2H3
InChIKeyLCVSSLFPYRDMNR-UHFFFAOYSA-N
MW542.76 g/mol
LogP9.93
Rot. Bonds18

About diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate

diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate (PubChem CID 70005633) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
PubChem CID70005633
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Namediphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1CCCCCCCC
InChIInChI=1S/C36H46O4/c1-3-5-7-9-11-15-21-29-27-28-33(35(37)39-30-22-16-13-17-23-30)34(32(29)26-20-12-10-8-6-4-2)36(38)40-31-24-18-14-19-25-31/h13-14,16-19,22-25,27-28H,3-12,15,20-21,26H2,1-2H3
InChIKeyLCVSSLFPYRDMNR-UHFFFAOYSA-N
XLogP9.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-butylbenzoate
CID 22439993
3-nonyl-4-octylphthalic acid
CID 54095595
1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate
CID 174689044
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
phenyl 2-butyl-4-hydroxybenzoate
CID 174424023
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3,4-dioctylphthalic acid;furan
CID 174919574
phenyl 4-octadecylbenzoate
CID 23321542
triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate
CID 54533399
heptane;phenyl 4-methylbenzoate
CID 174915519

Frequently Asked Questions

What is the IUPAC name of diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate?
The IUPAC name of diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate (CID 70005633) is diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate?
The canonical SMILES for diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate is CCCCCCCCc1ccc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1CCCCCCCC.
What is the InChIKey of diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate?
The InChIKey is LCVSSLFPYRDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-3-5-7-9-11-15-21-29-27-28-33(35(37)39-30-22-16-13-17-23-30)34(32(29)26-20-12-10-8-6-4-2)36(38)40-31-24-18-14-19-25-31/h13-14,16-19,22-25,27-28H,3-12,15,20-21,26H2,1-2H3.
What are the key properties of diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate?
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate has a molecular weight of 542.76 g/mol, XLogP of 9.93, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 70005633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).