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

C17H26O4 — CID 141402392

IUPAC2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C(=O)OCC(C)C)C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C17H26O4/c1-11(2)10-21-14(18)13-9-7-8-12(3)17(13,20)15(19)16(4,5)6/h7-9,11,13,20H,10H2,1-6H3
InChIKeyDGTWTAHTFIESBU-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.66
Rot. Bonds4

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

2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402392) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402392
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C(=O)OCC(C)C)C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C17H26O4/c1-11(2)10-21-14(18)13-9-7-8-12(3)17(13,20)15(19)16(4,5)6/h7-9,11,13,20H,10H2,1-6H3
InChIKeyDGTWTAHTFIESBU-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 141402392) is 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is CC1=CC=CC(C(=O)OCC(C)C)C1(O)C(=O)C(C)(C)C.
What is the InChIKey of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is DGTWTAHTFIESBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(2)10-21-14(18)13-9-7-8-12(3)17(13,20)15(19)16(4,5)6/h7-9,11,13,20H,10H2,1-6H3.
What are the key properties of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).