methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate

C12H14F2O4 — CID 70832174

IUPACmethyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC1=CC(C(=O)OC)=CC(=O)C1(F)F
InChIInChI=1S/C12H14F2O4/c1-3-4-5-18-10-7-8(11(16)17-2)6-9(15)12(10,13)14/h6-7H,3-5H2,1-2H3
InChIKeyKHKJSBLPUVKJFH-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.00
Rot. Bonds5

About methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate

methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 70832174) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID70832174
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namemethyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC1=CC(C(=O)OC)=CC(=O)C1(F)F
InChIInChI=1S/C12H14F2O4/c1-3-4-5-18-10-7-8(11(16)17-2)6-9(15)12(10,13)14/h6-7H,3-5H2,1-2H3
InChIKeyKHKJSBLPUVKJFH-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.00
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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Related Compounds

Pyrenocine A
CID 6312351
4-methoxy-6-methyl-5-[(E)-5-prop-2-ynoxypent-2-enoyl]pyran-2-one
CID 155521609
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
p-Benzoquinone, 2-(hydroxymethyl)-5-methyl-, acetate (ester)
CID 147405
Methyl 2-oxo-6-(trifluoromethyl)-2H-pyran-4-carboxylate
CID 13492742
ethyl 4-methyl-2-oxo-2H-pyran-6-acetate
CID 21149526
ethyl (2Z)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 101251038
Pyrenocine H
CID 156023512
[(3S)-3-fluoro-3-methyl-6-oxocyclohexa-1,4-dien-1-yl]methyl acetate
CID 177853985
2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dienylidene)-3,3,3-trifluoropropionic acid ethyl ester
CID 59495448

Frequently Asked Questions

What is the IUPAC name of methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate (CID 70832174) is methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate is CCCCOC1=CC(C(=O)OC)=CC(=O)C1(F)F.
What is the InChIKey of methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KHKJSBLPUVKJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-3-4-5-18-10-7-8(11(16)17-2)6-9(15)12(10,13)14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 260.24 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butoxy-4,4-difluoro-3-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70832174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).