ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate

C10H14O4 — CID 24977195

IUPACethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)C=CC(=O)O1
InChIInChI=1S/C10H14O4/c1-3-13-8(11)4-6-10(2)7-5-9(12)14-10/h5,7H,3-4,6H2,1-2H3
InChIKeyNFVRVMBFHJQPOB-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds4

About ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate

ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate (PubChem CID 24977195) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate
PubChem CID24977195
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)C=CC(=O)O1
InChIInChI=1S/C10H14O4/c1-3-13-8(11)4-6-10(2)7-5-9(12)14-10/h5,7H,3-4,6H2,1-2H3
InChIKeyNFVRVMBFHJQPOB-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 371586
7-Methyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 12166819
5-Methyl-5-(2-methyl-5-oxooxolan-3-yl)furan-2-one
CID 85757337
3-Methyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 12166821
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal
CID 101231233
Methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
CID 101399371
3-[(2R)-2-methyl-5-oxofuran-2-yl]propanal
CID 101897150
Methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
CID 102439918
9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate
CID 134902033
(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal
CID 134997341
Potassium methyl 2-methyl-3-[5-oxo-2-(trifluoromethyl)furan-2-yl]propanoate
CID 9971444
Methyl 2-methyl-3-[5-oxo-2-(trifluoromethyl)furan-2-yl]propanoate
CID 9971445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate?
The IUPAC name of ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate (CID 24977195) is ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate is CCOC(=O)CCC1(C)C=CC(=O)O1.
What is the InChIKey of ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate?
The InChIKey is NFVRVMBFHJQPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-13-8(11)4-6-10(2)7-5-9(12)14-10/h5,7H,3-4,6H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate?
ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate is sourced from PubChem (CID 24977195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).