ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate

C13H16F2O3 — CID 70953112

IUPACethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(CC1=CC=CC(F)C1F)C(C)=O
InChIInChI=1S/C13H16F2O3/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11(14)12(9)15/h4-6,10-12H,3,7H2,1-2H3
InChIKeyDCACGFUUADBFOE-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate

ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate (PubChem CID 70953112) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate
PubChem CID70953112
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(CC1=CC=CC(F)C1F)C(C)=O
InChIInChI=1S/C13H16F2O3/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11(14)12(9)15/h4-6,10-12H,3,7H2,1-2H3
InChIKeyDCACGFUUADBFOE-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate (CID 70953112) is ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate is CCOC(=O)C(CC1=CC=CC(F)C1F)C(C)=O.
What is the InChIKey of ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate?
The InChIKey is DCACGFUUADBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11(14)12(9)15/h4-6,10-12H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate?
ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate has a molecular weight of 258.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate is sourced from PubChem (CID 70953112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).