bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate

C22H34O4 — CID 101305813

IUPACbis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCC/C=C/COC(=O)C1CC=CCC1C(=O)OC/C=C/CCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h9-14,19-20H,3-8,15-18H2,1-2H3/b13-9+,14-10+
InChIKeyRYQTXFCELLEGFI-UTLPMFLDSA-N
MW362.51 g/mol
LogP5.15
Rot. Bonds12

About bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate

bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 101305813) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate
PubChem CID101305813
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCC/C=C/COC(=O)C1CC=CCC1C(=O)OC/C=C/CCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h9-14,19-20H,3-8,15-18H2,1-2H3/b13-9+,14-10+
InChIKeyRYQTXFCELLEGFI-UTLPMFLDSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.15
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

[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate
CID 6067572
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
[(E)-dodec-2-enyl] 2-phenylcyclopropane-1-carboxylate
CID 91723847
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid
CID 141112512
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
[(E)-oct-2-enyl] carbamate
CID 87240762
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439

Frequently Asked Questions

What is the IUPAC name of bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate (CID 101305813) is bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate is CCCC/C=C/COC(=O)C1CC=CCC1C(=O)OC/C=C/CCCC.
What is the InChIKey of bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is RYQTXFCELLEGFI-UTLPMFLDSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h9-14,19-20H,3-8,15-18H2,1-2H3/b13-9+,14-10+.
What are the key properties of bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate?
bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hept-2-enyl] cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 101305813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).