diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate

C24H40O4 — CID 10572614

IUPACdiethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCCCCC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC(CC)=C1C
InChIInChI=1S/C24H40O4/c1-6-10-11-12-13-14-15-16-21-18-24(22(25)27-8-3,23(26)28-9-4)17-20(7-2)19(21)5/h16H,6-15,17-18H2,1-5H3/b21-16+
InChIKeyIBEVEOOZTKTFJU-LTGZKZEYSA-N
MW392.58 g/mol
LogP6.30
Rot. Bonds12

About diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate

diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 10572614) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID10572614
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namediethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCCCCC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC(CC)=C1C
InChIInChI=1S/C24H40O4/c1-6-10-11-12-13-14-15-16-21-18-24(22(25)27-8-3,23(26)28-9-4)17-20(7-2)19(21)5/h16H,6-15,17-18H2,1-5H3/b21-16+
InChIKeyIBEVEOOZTKTFJU-LTGZKZEYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate (CID 10572614) is diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate is CCCCCCCC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC(CC)=C1C.
What is the InChIKey of diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is IBEVEOOZTKTFJU-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H40O4/c1-6-10-11-12-13-14-15-16-21-18-24(22(25)27-8-3,23(26)28-9-4)17-20(7-2)19(21)5/h16H,6-15,17-18H2,1-5H3/b21-16+.
What are the key properties of diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate?
diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5E)-3-ethyl-4-methyl-5-nonylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).