ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate

C28H42O6 — CID 70677276

IUPACethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate
SMILESC=CCCCC(Cc1cc(OC)c(CC(CCCC=C)C(=O)OCC)cc1OC)C(=O)OCC
InChIInChI=1S/C28H42O6/c1-7-11-13-15-21(27(29)33-9-3)17-23-19-26(32-6)24(20-25(23)31-5)18-22(16-14-12-8-2)28(30)34-10-4/h7-8,19-22H,1-2,9-18H2,3-6H3
InChIKeyGUWRCRDUIOWENT-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.86
Rot. Bonds18

About ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate

ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate (PubChem CID 70677276) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate
PubChem CID70677276
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Nameethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate
SMILESC=CCCCC(Cc1cc(OC)c(CC(CCCC=C)C(=O)OCC)cc1OC)C(=O)OCC
InChIInChI=1S/C28H42O6/c1-7-11-13-15-21(27(29)33-9-3)17-23-19-26(32-6)24(20-25(23)31-5)18-22(16-14-12-8-2)28(30)34-10-4/h7-8,19-22H,1-2,9-18H2,3-6H3
InChIKeyGUWRCRDUIOWENT-UHFFFAOYSA-N
XLogP5.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate?
The IUPAC name of ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate (CID 70677276) is ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate.
What is the SMILES notation for ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate?
The canonical SMILES for ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate is C=CCCCC(Cc1cc(OC)c(CC(CCCC=C)C(=O)OCC)cc1OC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate?
The InChIKey is GUWRCRDUIOWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-7-11-13-15-21(27(29)33-9-3)17-23-19-26(32-6)24(20-25(23)31-5)18-22(16-14-12-8-2)28(30)34-10-4/h7-8,19-22H,1-2,9-18H2,3-6H3.
What are the key properties of ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate?
ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate has a molecular weight of 474.64 g/mol, XLogP of 5.86, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate is sourced from PubChem (CID 70677276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).