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

C16H24O4 — CID 141402421

IUPAC2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C(=O)OCC(C)C)C1(O)C(=O)C(C)C
InChIInChI=1S/C16H24O4/c1-10(2)9-20-15(18)13-8-6-7-12(5)16(13,19)14(17)11(3)4/h6-8,10-11,13,19H,9H2,1-5H3
InChIKeyYIYQYXXXKVSNGY-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.27
Rot. Bonds5

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

2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402421) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID141402421
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C(=O)OCC(C)C)C1(O)C(=O)C(C)C
InChIInChI=1S/C16H24O4/c1-10(2)9-20-15(18)13-8-6-7-12(5)16(13,19)14(17)11(3)4/h6-8,10-11,13,19H,9H2,1-5H3
InChIKeyYIYQYXXXKVSNGY-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate (CID 141402421) is 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate is CC1=CC=CC(C(=O)OCC(C)C)C1(O)C(=O)C(C)C.
What is the InChIKey of 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YIYQYXXXKVSNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)9-20-15(18)13-8-6-7-12(5)16(13,19)14(17)11(3)4/h6-8,10-11,13,19H,9H2,1-5H3.
What are the key properties of 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate?
2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).