ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate

C12H18O4 — CID 59336416

IUPACethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(C)(C)C)o1
InChIInChI=1S/C12H18O4/c1-5-15-11(14)9-7-6-8(16-9)10(13)12(2,3)4/h6-7,10,13H,5H2,1-4H3
InChIKeyGCLUIBADHOQGDS-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.54
Rot. Bonds3

About ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate

ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate (PubChem CID 59336416) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
PubChem CID59336416
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(C)(C)C)o1
InChIInChI=1S/C12H18O4/c1-5-15-11(14)9-7-6-8(16-9)10(13)12(2,3)4/h6-7,10,13H,5H2,1-4H3
InChIKeyGCLUIBADHOQGDS-UHFFFAOYSA-N
XLogP2.54
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
CID 56971831
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
CID 126477205
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
CID 12992035
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193
5-ethoxycarbonylfuran-2-sulfonate
CID 3837677
ethyl 5-triethoxygermylfuran-2-carboxylate
CID 71429750
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate (CID 59336416) is ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate is CCOC(=O)c1ccc(C(O)C(C)(C)C)o1.
What is the InChIKey of ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate?
The InChIKey is GCLUIBADHOQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-15-11(14)9-7-6-8(16-9)10(13)12(2,3)4/h6-7,10,13H,5H2,1-4H3.
What are the key properties of ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate?
ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate is sourced from PubChem (CID 59336416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).