methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate

C13H18O3 — CID 101457798

IUPACmethyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
SMILESC=CCC1CC(C)(C)C=C(C(=O)OC)C1=O
InChIInChI=1S/C13H18O3/c1-5-6-9-7-13(2,3)8-10(11(9)14)12(15)16-4/h5,8-9H,1,6-7H2,2-4H3
InChIKeyLVHFSJYGKLGEQA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds3

About methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate

methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate (PubChem CID 101457798) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
PubChem CID101457798
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
SMILESC=CCC1CC(C)(C)C=C(C(=O)OC)C1=O
InChIInChI=1S/C13H18O3/c1-5-6-9-7-13(2,3)8-10(11(9)14)12(15)16-4/h5,8-9H,1,6-7H2,2-4H3
InChIKeyLVHFSJYGKLGEQA-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate (CID 101457798) is methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate is C=CCC1CC(C)(C)C=C(C(=O)OC)C1=O.
What is the InChIKey of methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate?
The InChIKey is LVHFSJYGKLGEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-6-9-7-13(2,3)8-10(11(9)14)12(15)16-4/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate?
methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate is sourced from PubChem (CID 101457798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).