dibutyl cyclohexene-1,4-dicarboxylate

C16H26O4 — CID 67041183

IUPACdibutyl cyclohexene-1,4-dicarboxylate
SMILESCCCCOC(=O)C1=CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7,14H,3-6,8-12H2,1-2H3
InChIKeyCRJGEGFQZLUPPC-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds8

About dibutyl cyclohexene-1,4-dicarboxylate

dibutyl cyclohexene-1,4-dicarboxylate (PubChem CID 67041183) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dibutyl cyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl cyclohexene-1,4-dicarboxylate
PubChem CID67041183
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedibutyl cyclohexene-1,4-dicarboxylate
SMILESCCCCOC(=O)C1=CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7,14H,3-6,8-12H2,1-2H3
InChIKeyCRJGEGFQZLUPPC-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
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

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(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
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(-)-Juvabione
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1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
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Frequently Asked Questions

What is the IUPAC name of dibutyl cyclohexene-1,4-dicarboxylate?
The IUPAC name of dibutyl cyclohexene-1,4-dicarboxylate (CID 67041183) is dibutyl cyclohexene-1,4-dicarboxylate.
What is the SMILES notation for dibutyl cyclohexene-1,4-dicarboxylate?
The canonical SMILES for dibutyl cyclohexene-1,4-dicarboxylate is CCCCOC(=O)C1=CCC(C(=O)OCCCC)CC1.
What is the InChIKey of dibutyl cyclohexene-1,4-dicarboxylate?
The InChIKey is CRJGEGFQZLUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7,14H,3-6,8-12H2,1-2H3.
What are the key properties of dibutyl cyclohexene-1,4-dicarboxylate?
dibutyl cyclohexene-1,4-dicarboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 67041183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).