propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate

C16H24O4 — CID 141402426

IUPACpropan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C(=O)OC(C)C)C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C16H24O4/c1-10(2)20-13(17)12-9-7-8-11(3)16(12,19)14(18)15(4,5)6/h7-10,12,19H,1-6H3
InChIKeyZRPGBDHRPCLDGI-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.42
Rot. Bonds3

About propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate

propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402426) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402426
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namepropan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C(=O)OC(C)C)C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C16H24O4/c1-10(2)20-13(17)12-9-7-8-11(3)16(12,19)14(18)15(4,5)6/h7-10,12,19H,1-6H3
InChIKeyZRPGBDHRPCLDGI-UHFFFAOYSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 141402426) is propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is CC1=CC=CC(C(=O)OC(C)C)C1(O)C(=O)C(C)(C)C.
What is the InChIKey of propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is ZRPGBDHRPCLDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)20-13(17)12-9-7-8-11(3)16(12,19)14(18)15(4,5)6/h7-10,12,19H,1-6H3.
What are the key properties of propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).