2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate

C16H24O4 — CID 141402399

IUPAC2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(=O)C1(O)C(C)=CC=CC1C(=O)OC(C)(C)CC
InChIInChI=1S/C16H24O4/c1-6-13(17)16(19)11(3)9-8-10-12(16)14(18)20-15(4,5)7-2/h8-10,12,19H,6-7H2,1-5H3
InChIKeySEKBBDLJBJERIK-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.56
Rot. Bonds5

About 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate

2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402399) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402399
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(=O)C1(O)C(C)=CC=CC1C(=O)OC(C)(C)CC
InChIInChI=1S/C16H24O4/c1-6-13(17)16(19)11(3)9-8-10-12(16)14(18)20-15(4,5)7-2/h8-10,12,19H,6-7H2,1-5H3
InChIKeySEKBBDLJBJERIK-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate (CID 141402399) is 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate is CCC(=O)C1(O)C(C)=CC=CC1C(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SEKBBDLJBJERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-13(17)16(19)11(3)9-8-10-12(16)14(18)20-15(4,5)7-2/h8-10,12,19H,6-7H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).