methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C14H20O5 — CID 134132770

IUPACmethyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)CCC1CC(C)(C)C=C(C(=O)OC)C1=O
InChIInChI=1S/C14H20O5/c1-14(2)7-9(5-6-11(15)18-3)12(16)10(8-14)13(17)19-4/h8-9H,5-7H2,1-4H3
InChIKeyBJYNSMVYRLUIMN-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds4

About methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134132770) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134132770
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)CCC1CC(C)(C)C=C(C(=O)OC)C1=O
InChIInChI=1S/C14H20O5/c1-14(2)7-9(5-6-11(15)18-3)12(16)10(8-14)13(17)19-4/h8-9H,5-7H2,1-4H3
InChIKeyBJYNSMVYRLUIMN-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate
CID 44562751
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132748
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
Tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134142606
Serpendione
CID 10450072
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134132770) is methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is COC(=O)CCC1CC(C)(C)C=C(C(=O)OC)C1=O.
What is the InChIKey of methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is BJYNSMVYRLUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2)7-9(5-6-11(15)18-3)12(16)10(8-14)13(17)19-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134132770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).