1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate

C34H58O4 — CID 91720884

IUPAC1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-37-32(35)30-24-21-22-25-31(30)33(36)38-28-29(2)27-34(3,4)5/h21-22,24-25,29H,6-20,23,26-28H2,1-5H3
InChIKeyYCWOUWJQUNXFGN-UHFFFAOYSA-N
MW530.83 g/mol
LogP10.33
Rot. Bonds22

About 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate

1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate (PubChem CID 91720884) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
PubChem CID91720884
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Name1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-37-32(35)30-24-21-22-25-31(30)33(36)38-28-29(2)27-34(3,4)5/h21-22,24-25,29H,6-20,23,26-28H2,1-5H3
InChIKeyYCWOUWJQUNXFGN-UHFFFAOYSA-N
XLogP10.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 510.33
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

2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 91719684
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
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate (CID 91720884) is 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate?
The InChIKey is YCWOUWJQUNXFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-37-32(35)30-24-21-22-25-31(30)33(36)38-28-29(2)27-34(3,4)5/h21-22,24-25,29H,6-20,23,26-28H2,1-5H3.
What are the key properties of 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate?
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate has a molecular weight of 530.83 g/mol, XLogP of 10.33, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).