dihexyl benzene-1,2-dicarboxylate

C20H30O4 — CID 6786

IUPACdihexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChIInChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyKCXZNSGUUQJJTR-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.16
Rot. Bonds12

About dihexyl benzene-1,2-dicarboxylate

dihexyl benzene-1,2-dicarboxylate (PubChem CID 6786) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is dihexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl benzene-1,2-dicarboxylate
PubChem CID6786
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namedihexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChIInChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyKCXZNSGUUQJJTR-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of dihexyl benzene-1,2-dicarboxylate?
The IUPAC name of dihexyl benzene-1,2-dicarboxylate (CID 6786) is dihexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dihexyl benzene-1,2-dicarboxylate?
The canonical SMILES for dihexyl benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC.
What is the InChIKey of dihexyl benzene-1,2-dicarboxylate?
The InChIKey is KCXZNSGUUQJJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of dihexyl benzene-1,2-dicarboxylate?
dihexyl benzene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).