bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate

C40H54O4 — CID 66626285

IUPACbis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCc1ccccc1COC(=O)c1ccccc1C(=O)OCc1ccccc1CCCCCCCCC
InChIInChI=1S/C40H54O4/c1-3-5-7-9-11-13-15-23-33-25-17-19-27-35(33)31-43-39(41)37-29-21-22-30-38(37)40(42)44-32-36-28-20-18-26-34(36)24-16-14-12-10-8-6-4-2/h17-22,25-30H,3-16,23-24,31-32H2,1-2H3
InChIKeyFTLJYYHWGCPTAG-UHFFFAOYSA-N
MW598.87 g/mol
LogP10.99
Rot. Bonds22

About bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate

bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 66626285) has the molecular formula C40H54O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID66626285
Molecular FormulaC40H54O4
Molecular Weight598.87 g/mol
Exact Mass598.40
IUPAC Namebis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCc1ccccc1COC(=O)c1ccccc1C(=O)OCc1ccccc1CCCCCCCCC
InChIInChI=1S/C40H54O4/c1-3-5-7-9-11-13-15-23-33-25-17-19-27-35(33)31-43-39(41)37-29-21-22-30-38(37)40(42)44-32-36-28-20-18-26-34(36)24-16-14-12-10-8-6-4-2/h17-22,25-30H,3-16,23-24,31-32H2,1-2H3
InChIKeyFTLJYYHWGCPTAG-UHFFFAOYSA-N
XLogP10.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-docosylbenzenecarboperoxoic acid
CID 90868590
2-octylbenzamide
CID 11148995
(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70425448
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate (CID 66626285) is bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCCCCc1ccccc1COC(=O)c1ccccc1C(=O)OCc1ccccc1CCCCCCCCC.
What is the InChIKey of bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is FTLJYYHWGCPTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O4/c1-3-5-7-9-11-13-15-23-33-25-17-19-27-35(33)31-43-39(41)37-29-21-22-30-38(37)40(42)44-32-36-28-20-18-26-34(36)24-16-14-12-10-8-6-4-2/h17-22,25-30H,3-16,23-24,31-32H2,1-2H3.
What are the key properties of bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate?
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 598.87 g/mol, XLogP of 10.99, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 66626285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).