1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate

C26H42O4 — CID 91719615

IUPAC1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)C(C)C
InChIInChI=1S/C26H42O4/c1-5-7-8-9-10-11-12-13-14-17-20-29-25(27)22-18-15-16-19-23(22)26(28)30-24(6-2)21(3)4/h15-16,18-19,21,24H,5-14,17,20H2,1-4H3
InChIKeyFJVXNOKXVRQIFP-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.36
Rot. Bonds16

About 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate

1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate (PubChem CID 91719615) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
PubChem CID91719615
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)C(C)C
InChIInChI=1S/C26H42O4/c1-5-7-8-9-10-11-12-13-14-17-20-29-25(27)22-18-15-16-19-23(22)26(28)30-24(6-2)21(3)4/h15-16,18-19,21,24H,5-14,17,20H2,1-4H3
InChIKeyFJVXNOKXVRQIFP-UHFFFAOYSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.36
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-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate
CID 91720439
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
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate (CID 91719615) is 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
The InChIKey is FJVXNOKXVRQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-7-8-9-10-11-12-13-14-17-20-29-25(27)22-18-15-16-19-23(22)26(28)30-24(6-2)21(3)4/h15-16,18-19,21,24H,5-14,17,20H2,1-4H3.
What are the key properties of 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).