methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate

C14H20O3 — CID 122224614

IUPACmethyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C=C(C)C)CCC(C)(C)C1=O
InChIInChI=1S/C14H20O3/c1-9(2)8-10-6-7-14(3,4)12(15)11(10)13(16)17-5/h8H,6-7H2,1-5H3
InChIKeyKMVIVYRTMNCSOD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds2

About methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate

methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate (PubChem CID 122224614) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate
PubChem CID122224614
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C=C(C)C)CCC(C)(C)C1=O
InChIInChI=1S/C14H20O3/c1-9(2)8-10-6-7-14(3,4)12(15)11(10)13(16)17-5/h8H,6-7H2,1-5H3
InChIKeyKMVIVYRTMNCSOD-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
Methyl 3,3-dimethyl-6-oxo-5-prop-2-ynylcyclohexene-1-carboxylate
CID 134149889
Methyl 5-[3-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)propyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134152056

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate (CID 122224614) is methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate is COC(=O)C1=C(C=C(C)C)CCC(C)(C)C1=O.
What is the InChIKey of methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate?
The InChIKey is KMVIVYRTMNCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)8-10-6-7-14(3,4)12(15)11(10)13(16)17-5/h8H,6-7H2,1-5H3.
What are the key properties of methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate?
methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 122224614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).