ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate

C12H18O3 — CID 59637083

IUPACethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CC(C)(C)C)o1
InChIInChI=1S/C12H18O3/c1-5-14-11(13)10-7-6-9(15-10)8-12(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyIETQHEZBRHVEJN-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.04
Rot. Bonds3

About ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate

ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate (PubChem CID 59637083) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
PubChem CID59637083
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CC(C)(C)C)o1
InChIInChI=1S/C12H18O3/c1-5-14-11(13)10-7-6-9(15-10)8-12(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyIETQHEZBRHVEJN-UHFFFAOYSA-N
XLogP3.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate
CID 75515592
ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
CID 59336416
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-[[4-(methoxymethyl)phenoxy]methyl]furan-2-carboxylate
CID 10017085
ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate
CID 948709
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193
ethyl 5-[[chloro(triphenyl)-λ5-phosphanyl]methyl]furan-2-carboxylate
CID 139792622
tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate
CID 170907840

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate (CID 59637083) is ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate is CCOC(=O)c1ccc(CC(C)(C)C)o1.
What is the InChIKey of ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate?
The InChIKey is IETQHEZBRHVEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-14-11(13)10-7-6-9(15-10)8-12(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate?
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate is sourced from PubChem (CID 59637083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).