dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C22H36O4 — CID 171777447

IUPACdihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCCCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCCC
InChIInChI=1S/C22H36O4/c1-3-5-7-9-15-25-21(23)19-17-11-13-18(14-12-17)20(19)22(24)26-16-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16H2,1-2H3
InChIKeyBLDNJQRTQYHJRJ-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.06
Rot. Bonds12

About dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 171777447) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID171777447
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namedihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCCCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCCC
InChIInChI=1S/C22H36O4/c1-3-5-7-9-15-25-21(23)19-17-11-13-18(14-12-17)20(19)22(24)26-16-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16H2,1-2H3
InChIKeyBLDNJQRTQYHJRJ-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.06
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

heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777455
4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 174531914
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
nonyl cyclopentanecarboxylate
CID 575427
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548

Frequently Asked Questions

What is the IUPAC name of dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 171777447) is dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CCCCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCCC.
What is the InChIKey of dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is BLDNJQRTQYHJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-7-9-15-25-21(23)19-17-11-13-18(14-12-17)20(19)22(24)26-16-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16H2,1-2H3.
What are the key properties of dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 171777447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).