[(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate

C14H20O3 — CID 70638098

IUPAC[(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@]1(C)C=CC(C(=O)C(C)(C)C)=CC1
InChIInChI=1S/C14H20O3/c1-10(15)17-14(5)8-6-11(7-9-14)12(16)13(2,3)4/h6-8H,9H2,1-5H3/t14-/m1/s1
InChIKeyANJJSAARPMGFPQ-CQSZACIVSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds2

About [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate

[(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate (PubChem CID 70638098) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate
PubChem CID70638098
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@]1(C)C=CC(C(=O)C(C)(C)C)=CC1
InChIInChI=1S/C14H20O3/c1-10(15)17-14(5)8-6-11(7-9-14)12(16)13(2,3)4/h6-8H,9H2,1-5H3/t14-/m1/s1
InChIKeyANJJSAARPMGFPQ-CQSZACIVSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate (CID 70638098) is [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@]1(C)C=CC(C(=O)C(C)(C)C)=CC1.
What is the InChIKey of [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is ANJJSAARPMGFPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(15)17-14(5)8-6-11(7-9-14)12(16)13(2,3)4/h6-8H,9H2,1-5H3/t14-/m1/s1.
What are the key properties of [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate?
[(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-(2,2-dimethylpropanoyl)-1-methylcyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 70638098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).