ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate

C21H30O5 — CID 6438995

IUPACethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)/C=C/C=C(C)/C=C/C1C(C)C(=O)CCC1(C)C(=O)OCC
InChIInChI=1S/C21H30O5/c1-6-25-19(23)10-8-9-15(3)11-12-17-16(4)18(22)13-14-21(17,5)20(24)26-7-2/h8-12,16-17H,6-7,13-14H2,1-5H3/b10-8+,12-11+,15-9+
InChIKeySTCXGUDTDNHACQ-UWILDCFWSA-N
MW362.47 g/mol
LogP3.79
Rot. Bonds7

About ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate

ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 6438995) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID6438995
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Nameethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)/C=C/C=C(C)/C=C/C1C(C)C(=O)CCC1(C)C(=O)OCC
InChIInChI=1S/C21H30O5/c1-6-25-19(23)10-8-9-15(3)11-12-17-16(4)18(22)13-14-21(17,5)20(24)26-7-2/h8-12,16-17H,6-7,13-14H2,1-5H3/b10-8+,12-11+,15-9+
InChIKeySTCXGUDTDNHACQ-UWILDCFWSA-N
XLogP3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate (CID 6438995) is ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate is CCOC(=O)/C=C/C=C(C)/C=C/C1C(C)C(=O)CCC1(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is STCXGUDTDNHACQ-UWILDCFWSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-25-19(23)10-8-9-15(3)11-12-17-16(4)18(22)13-14-21(17,5)20(24)26-7-2/h8-12,16-17H,6-7,13-14H2,1-5H3/b10-8+,12-11+,15-9+.
What are the key properties of ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate?
ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1E,3E,5E)-7-ethoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1,3-dimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 6438995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).