(5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate

C13H18O4 — CID 174587510

IUPAC(5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate
SMILESCCCCOC1(C)C=CC=C(OC(C)=O)C1=O
InChIInChI=1S/C13H18O4/c1-4-5-9-16-13(3)8-6-7-11(12(13)15)17-10(2)14/h6-8H,4-5,9H2,1-3H3
InChIKeyYHVYPIDDBFWFMX-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds5

About (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate

(5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate (PubChem CID 174587510) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate
PubChem CID174587510
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate
SMILESCCCCOC1(C)C=CC=C(OC(C)=O)C1=O
InChIInChI=1S/C13H18O4/c1-4-5-9-16-13(3)8-6-7-11(12(13)15)17-10(2)14/h6-8H,4-5,9H2,1-3H3
InChIKeyYHVYPIDDBFWFMX-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate?
The IUPAC name of (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate (CID 174587510) is (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate.
What is the SMILES notation for (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate?
The canonical SMILES for (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate is CCCCOC1(C)C=CC=C(OC(C)=O)C1=O.
What is the InChIKey of (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate?
The InChIKey is YHVYPIDDBFWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-9-16-13(3)8-6-7-11(12(13)15)17-10(2)14/h6-8H,4-5,9H2,1-3H3.
What are the key properties of (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate?
(5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate is sourced from PubChem (CID 174587510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).