methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate

C20H30O6 — CID 138990017

IUPACmethyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)CC1(C/C=C(\C)CC/C=C(\C)C(=O)OC)CC(O)CCC1=O
InChIInChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,16,21H,5-6,8-9,11-13H2,1-4H3/b14-10+,15-7+
InChIKeySMSSMOBWKOFJTJ-SADFVUDUSA-N
MW366.45 g/mol
LogP2.89
Rot. Bonds8

About methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate

methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate (PubChem CID 138990017) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate
PubChem CID138990017
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namemethyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)CC1(C/C=C(\C)CC/C=C(\C)C(=O)OC)CC(O)CCC1=O
InChIInChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,16,21H,5-6,8-9,11-13H2,1-4H3/b14-10+,15-7+
InChIKeySMSSMOBWKOFJTJ-SADFVUDUSA-N
XLogP2.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate (CID 138990017) is methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate is COC(=O)CC1(C/C=C(\C)CC/C=C(\C)C(=O)OC)CC(O)CCC1=O.
What is the InChIKey of methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate?
The InChIKey is SMSSMOBWKOFJTJ-SADFVUDUSA-N. The full InChI is InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,16,21H,5-6,8-9,11-13H2,1-4H3/b14-10+,15-7+.
What are the key properties of methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate?
methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate has a molecular weight of 366.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 138990017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).