methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C14H20O3 — CID 102508650

IUPACmethyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESC=CCCC1CC(=O)C(C(=O)OC)=CC1(C)C
InChIInChI=1S/C14H20O3/c1-5-6-7-10-8-12(15)11(13(16)17-4)9-14(10,2)3/h5,9-10H,1,6-8H2,2-4H3
InChIKeyVSSPYUYGWDGGSV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 102508650) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID102508650
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESC=CCCC1CC(=O)C(C(=O)OC)=CC1(C)C
InChIInChI=1S/C14H20O3/c1-5-6-7-10-8-12(15)11(13(16)17-4)9-14(10,2)3/h5,9-10H,1,6-8H2,2-4H3
InChIKeyVSSPYUYGWDGGSV-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
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 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 102508650) is methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is C=CCCC1CC(=O)C(C(=O)OC)=CC1(C)C.
What is the InChIKey of methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is VSSPYUYGWDGGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-7-10-8-12(15)11(13(16)17-4)9-14(10,2)3/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 102508650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).