methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate

C20H29NO6 — CID 76763991

IUPACmethyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate
SMILESCCOC(=O)[C@H](C#N)[C@H]1CC(C)(C)CC(=O)[C@@H]1C(=O)CCCCC(=O)OC
InChIInChI=1S/C20H29NO6/c1-5-27-19(25)14(12-21)13-10-20(2,3)11-16(23)18(13)15(22)8-6-7-9-17(24)26-4/h13-14,18H,5-11H2,1-4H3/t13-,14-,18+/m1/s1
InChIKeyHPALREGCJDAQPA-LBTNJELSSA-N
MW379.45 g/mol
LogP2.61
Rot. Bonds9

About methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate

methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate (PubChem CID 76763991) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate
PubChem CID76763991
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate
SMILESCCOC(=O)[C@H](C#N)[C@H]1CC(C)(C)CC(=O)[C@@H]1C(=O)CCCCC(=O)OC
InChIInChI=1S/C20H29NO6/c1-5-27-19(25)14(12-21)13-10-20(2,3)11-16(23)18(13)15(22)8-6-7-9-17(24)26-4/h13-14,18H,5-11H2,1-4H3/t13-,14-,18+/m1/s1
InChIKeyHPALREGCJDAQPA-LBTNJELSSA-N
XLogP2.61
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate with MolForge

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Related Compounds

methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
methyl 12,12-dicyanododecanoate
CID 14457355
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
methyl 16-cyanohexadecanoate
CID 86171484
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
CID 15437664
methyl 10-(cyanomethyl)octadecanoate
CID 10947717
hydrazine;methyl pentanoate
CID 88709772
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate?
The IUPAC name of methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate (CID 76763991) is methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate is CCOC(=O)[C@H](C#N)[C@H]1CC(C)(C)CC(=O)[C@@H]1C(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate?
The InChIKey is HPALREGCJDAQPA-LBTNJELSSA-N. The full InChI is InChI=1S/C20H29NO6/c1-5-27-19(25)14(12-21)13-10-20(2,3)11-16(23)18(13)15(22)8-6-7-9-17(24)26-4/h13-14,18H,5-11H2,1-4H3/t13-,14-,18+/m1/s1.
What are the key properties of methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate?
methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate has a molecular weight of 379.45 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate is sourced from PubChem (CID 76763991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).