[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate

C19H28O5 — CID 20535240

IUPAC[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate
SMILESCC(=O)C1=CC=CC(COC(=O)CC(C)C)(OC(=O)CC(C)C)C1
InChIInChI=1S/C19H28O5/c1-13(2)9-17(21)23-12-19(24-18(22)10-14(3)4)8-6-7-16(11-19)15(5)20/h6-8,13-14H,9-12H2,1-5H3
InChIKeyWBTYKNQPVWLSFF-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.38
Rot. Bonds8

About [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate

[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate (PubChem CID 20535240) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate
PubChem CID20535240
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate
SMILESCC(=O)C1=CC=CC(COC(=O)CC(C)C)(OC(=O)CC(C)C)C1
InChIInChI=1S/C19H28O5/c1-13(2)9-17(21)23-12-19(24-18(22)10-14(3)4)8-6-7-16(11-19)15(5)20/h6-8,13-14H,9-12H2,1-5H3
InChIKeyWBTYKNQPVWLSFF-UHFFFAOYSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate?
The IUPAC name of [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate (CID 20535240) is [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate?
The canonical SMILES for [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate is CC(=O)C1=CC=CC(COC(=O)CC(C)C)(OC(=O)CC(C)C)C1.
What is the InChIKey of [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate?
The InChIKey is WBTYKNQPVWLSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-13(2)9-17(21)23-12-19(24-18(22)10-14(3)4)8-6-7-16(11-19)15(5)20/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate?
[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate has a molecular weight of 336.43 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 20535240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).