dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

C16H26O4 — CID 92938979

IUPACdibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCCC
InChIInChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3/t13-,14+
InChIKeyANOXPYCDNXHEEE-OKILXGFUSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds8

About dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 92938979) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID92938979
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCCC
InChIInChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3/t13-,14+
InChIKeyANOXPYCDNXHEEE-OKILXGFUSA-N
XLogP3.26
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 ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (CID 92938979) is dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCCC.
What is the InChIKey of dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ANOXPYCDNXHEEE-OKILXGFUSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3/t13-,14+.
What are the key properties of dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 92938979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).