methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate

C8H8O4 — CID 71335468

IUPACmethyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate
SMILESCOC(=O)C=CC1=CC(=O)OC1
InChIInChI=1S/C8H8O4/c1-11-7(9)3-2-6-4-8(10)12-5-6/h2-4H,5H2,1H3
InChIKeyPYARXPATKFBMBL-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.20
Rot. Bonds2

About methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate

methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate (PubChem CID 71335468) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate
PubChem CID71335468
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namemethyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate
SMILESCOC(=O)C=CC1=CC(=O)OC1
InChIInChI=1S/C8H8O4/c1-11-7(9)3-2-6-4-8(10)12-5-6/h2-4H,5H2,1H3
InChIKeyPYARXPATKFBMBL-UHFFFAOYSA-N
XLogP0.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Hexenyl tiglate, (3Z)-
CID 15461361
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Ethyl 2,4,7-decatrienoate
CID 3018771
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-
CID 14413719
Piperitanate
CID 54275943
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
Dimethylcrocetin
CID 5316132
2-Pentenedioic acid, 1,5-diethyl ester
CID 637576
Ethyl (2E)-4-methyl-2-pentenoate
CID 5315066
Ethyl 2,4,7-decatrienoate, (2E,4Z,7Z)-
CID 71587513

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate (CID 71335468) is methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate is COC(=O)C=CC1=CC(=O)OC1.
What is the InChIKey of methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate?
The InChIKey is PYARXPATKFBMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-11-7(9)3-2-6-4-8(10)12-5-6/h2-4H,5H2,1H3.
What are the key properties of methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate?
methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate has a molecular weight of 168.15 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxo-2H-furan-3-yl)prop-2-enoate is sourced from PubChem (CID 71335468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).