ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate

C14H20O4 — CID 141402425

IUPACethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=C(C)C1(O)C(=O)C(C)C
InChIInChI=1S/C14H20O4/c1-5-18-13(16)11-8-6-7-10(4)14(11,17)12(15)9(2)3/h6-9,11,17H,5H2,1-4H3
InChIKeyIDLDKNZQFMVKIU-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.64
Rot. Bonds4

About ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate

ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402425) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID141402425
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=C(C)C1(O)C(=O)C(C)C
InChIInChI=1S/C14H20O4/c1-5-18-13(16)11-8-6-7-10(4)14(11,17)12(15)9(2)3/h6-9,11,17H,5H2,1-4H3
InChIKeyIDLDKNZQFMVKIU-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate (CID 141402425) is ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=C(C)C1(O)C(=O)C(C)C.
What is the InChIKey of ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is IDLDKNZQFMVKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-18-13(16)11-8-6-7-10(4)14(11,17)12(15)9(2)3/h6-9,11,17H,5H2,1-4H3.
What are the key properties of ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).