dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate

C21H32O4 — CID 66809346

IUPACdihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1=CC=CCC=C1C(=O)OCCCCCC
InChIInChI=1S/C21H32O4/c1-3-5-7-12-16-24-20(22)18-14-10-9-11-15-19(18)21(23)25-17-13-8-6-4-2/h9-10,14-15H,3-8,11-13,16-17H2,1-2H3
InChIKeyWBUICLHFXDGIRS-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.05
Rot. Bonds12

About dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate

dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate (PubChem CID 66809346) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
PubChem CID66809346
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namedihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1=CC=CCC=C1C(=O)OCCCCCC
InChIInChI=1S/C21H32O4/c1-3-5-7-12-16-24-20(22)18-14-10-9-11-15-19(18)21(23)25-17-13-8-6-4-2/h9-10,14-15H,3-8,11-13,16-17H2,1-2H3
InChIKeyWBUICLHFXDGIRS-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.05
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
CID 162308343
CID 162308343
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033116
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
The IUPAC name of dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate (CID 66809346) is dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate.
What is the SMILES notation for dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
The canonical SMILES for dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate is CCCCCCOC(=O)C1=CC=CCC=C1C(=O)OCCCCCC.
What is the InChIKey of dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
The InChIKey is WBUICLHFXDGIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-7-12-16-24-20(22)18-14-10-9-11-15-19(18)21(23)25-17-13-8-6-4-2/h9-10,14-15H,3-8,11-13,16-17H2,1-2H3.
What are the key properties of dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate is sourced from PubChem (CID 66809346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).