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

C18H28O4 — CID 141402393

IUPAC2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1C=CC=C(C)C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C18H28O4/c1-8-17(6,7)22-14(19)13-11-9-10-12(2)18(13,21)15(20)16(3,4)5/h9-11,13,21H,8H2,1-7H3
InChIKeyOUFHZUWORLISHQ-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.20
Rot. Bonds4

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

2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402393) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402393
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1C=CC=C(C)C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C18H28O4/c1-8-17(6,7)22-14(19)13-11-9-10-12(2)18(13,21)15(20)16(3,4)5/h9-11,13,21H,8H2,1-7H3
InChIKeyOUFHZUWORLISHQ-UHFFFAOYSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.20
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-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 141402393) is 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is CCC(C)(C)OC(=O)C1C=CC=C(C)C1(O)C(=O)C(C)(C)C.
What is the InChIKey of 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is OUFHZUWORLISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-8-17(6,7)22-14(19)13-11-9-10-12(2)18(13,21)15(20)16(3,4)5/h9-11,13,21H,8H2,1-7H3.
What are the key properties of 2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
2-methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.20, 4 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-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).