diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate

C23H38O4 — CID 139365035

IUPACdiethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C(C(C)CC/C=C(\C)C(C)(C)C)CC1C(=O)OCC
InChIInChI=1S/C23H38O4/c1-8-26-21(24)19-14-13-18(15-20(19)22(25)27-9-2)16(3)11-10-12-17(4)23(5,6)7/h12-13,16,19-20H,8-11,14-15H2,1-7H3/b17-12+
InChIKeyQQBXKWSNPDSYEI-SFQUDFHCSA-N
MW378.55 g/mol
LogP5.47
Rot. Bonds8

About diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate

diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 139365035) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID139365035
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namediethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C(C(C)CC/C=C(\C)C(C)(C)C)CC1C(=O)OCC
InChIInChI=1S/C23H38O4/c1-8-26-21(24)19-14-13-18(15-20(19)22(25)27-9-2)16(3)11-10-12-17(4)23(5,6)7/h12-13,16,19-20H,8-11,14-15H2,1-7H3/b17-12+
InChIKeyQQBXKWSNPDSYEI-SFQUDFHCSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate (CID 139365035) is diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=C(C(C)CC/C=C(\C)C(C)(C)C)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QQBXKWSNPDSYEI-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H38O4/c1-8-26-21(24)19-14-13-18(15-20(19)22(25)27-9-2)16(3)11-10-12-17(4)23(5,6)7/h12-13,16,19-20H,8-11,14-15H2,1-7H3/b17-12+.
What are the key properties of diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 378.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 139365035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).