methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate

C12H16O3 — CID 123424306

IUPACmethyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate
SMILESCOC(=O)CC1=CC(CCC=O)=CCC1
InChIInChI=1S/C12H16O3/c1-15-12(14)9-11-5-2-4-10(8-11)6-3-7-13/h4,7-8H,2-3,5-6,9H2,1H3
InChIKeyHSTGOLSKQGSADU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate

methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate (PubChem CID 123424306) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate
PubChem CID123424306
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate
SMILESCOC(=O)CC1=CC(CCC=O)=CCC1
InChIInChI=1S/C12H16O3/c1-15-12(14)9-11-5-2-4-10(8-11)6-3-7-13/h4,7-8H,2-3,5-6,9H2,1H3
InChIKeyHSTGOLSKQGSADU-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate?
The IUPAC name of methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate (CID 123424306) is methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate is COC(=O)CC1=CC(CCC=O)=CCC1.
What is the InChIKey of methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate?
The InChIKey is HSTGOLSKQGSADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(14)9-11-5-2-4-10(8-11)6-3-7-13/h4,7-8H,2-3,5-6,9H2,1H3.
What are the key properties of methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate?
methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate has a molecular weight of 208.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate is sourced from PubChem (CID 123424306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).