methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C14H20O5 — CID 14400606

IUPACmethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11,17H,5-7H2,1-4H3
InChIKeyKPYXIWJBNDDHRH-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.96
Rot. Bonds4

About methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 14400606) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID14400606
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11,17H,5-7H2,1-4H3
InChIKeyKPYXIWJBNDDHRH-UHFFFAOYSA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 14400606) is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is KPYXIWJBNDDHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11,17H,5-7H2,1-4H3.
What are the key properties of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 14400606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).