dibutyl cyclohexane-1,4-dicarboxylate

C16H28O4 — CID 14849282

IUPACdibutyl cyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyQGUFKMSGOYILME-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds8

About dibutyl cyclohexane-1,4-dicarboxylate

dibutyl cyclohexane-1,4-dicarboxylate (PubChem CID 14849282) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dibutyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl cyclohexane-1,4-dicarboxylate
PubChem CID14849282
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedibutyl cyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyQGUFKMSGOYILME-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
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

Bis(2-ethylhexyl) adipate
CID 7641
Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Bis(2-ethylhexyl) azelate
CID 7642
Di-2-ethylhexyl sebacate
CID 31218
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Ethylhexyl Palmitate
CID 62851
2-Ethylhexyl stearate
CID 13132266
Dodecanoic acid, 2-ethylhexyl ester
CID 89309
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162

Frequently Asked Questions

What is the IUPAC name of dibutyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of dibutyl cyclohexane-1,4-dicarboxylate (CID 14849282) is dibutyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dibutyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for dibutyl cyclohexane-1,4-dicarboxylate is CCCCOC(=O)C1CCC(C(=O)OCCCC)CC1.
What is the InChIKey of dibutyl cyclohexane-1,4-dicarboxylate?
The InChIKey is QGUFKMSGOYILME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of dibutyl cyclohexane-1,4-dicarboxylate?
dibutyl cyclohexane-1,4-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 14849282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).