1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate

C28H46O4 — CID 6423379

IUPAC1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChIInChI=1S/C28H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChIKeyXMHWFFXCEHXIBR-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.28
Rot. Bonds20

About 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate

1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate (PubChem CID 6423379) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
PubChem CID6423379
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChIInChI=1S/C28H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChIKeyXMHWFFXCEHXIBR-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.28
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

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate (CID 6423379) is 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate?
The InChIKey is XMHWFFXCEHXIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3.
What are the key properties of 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate?
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 8.28, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).