dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate

C16H24O4 — CID 153407022

IUPACdibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)CC=CC1
InChIInChI=1S/C16H24O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8H,3-6,9-12H2,1-2H3
InChIKeyIBNNXKGWOMCRQF-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds8

About dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate

dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 153407022) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID153407022
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)CC=CC1
InChIInChI=1S/C16H24O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8H,3-6,9-12H2,1-2H3
InChIKeyIBNNXKGWOMCRQF-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 142708630
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102069551
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate (CID 153407022) is dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)CC=CC1.
What is the InChIKey of dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is IBNNXKGWOMCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8H,3-6,9-12H2,1-2H3.
What are the key properties of dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate?
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 153407022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).