[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate

C17H26O4 — CID 150391049

IUPAC[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate
SMILESCCC1(C)C=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C1
InChIInChI=1S/C17H26O4/c1-7-17(6)9-8-13(20-15(18)11(2)3)14(10-17)21-16(19)12(4)5/h8-9,11-12H,7,10H2,1-6H3
InChIKeyHBSDPGUEOYGZBF-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.97
Rot. Bonds5

About [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate

[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate (PubChem CID 150391049) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate
PubChem CID150391049
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate
SMILESCCC1(C)C=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C1
InChIInChI=1S/C17H26O4/c1-7-17(6)9-8-13(20-15(18)11(2)3)14(10-17)21-16(19)12(4)5/h8-9,11-12H,7,10H2,1-6H3
InChIKeyHBSDPGUEOYGZBF-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate?
The IUPAC name of [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate (CID 150391049) is [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate.
What is the SMILES notation for [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate?
The canonical SMILES for [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate is CCC1(C)C=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C1.
What is the InChIKey of [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate?
The InChIKey is HBSDPGUEOYGZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-17(6)9-8-13(20-15(18)11(2)3)14(10-17)21-16(19)12(4)5/h8-9,11-12H,7,10H2,1-6H3.
What are the key properties of [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate?
[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate has a molecular weight of 294.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate is sourced from PubChem (CID 150391049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).