ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate

C14H20O4 — CID 131849277

IUPACethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)CC1=CC(=O)OC1
InChIInChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3
InChIKeyIUKVKDVSDJSIKQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds6

About ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate

ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate (PubChem CID 131849277) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
PubChem CID131849277
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)CC1=CC(=O)OC1
InChIInChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3
InChIKeyIUKVKDVSDJSIKQ-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
The IUPAC name of ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate (CID 131849277) is ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate.
What is the SMILES notation for ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
The canonical SMILES for ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate is CCOC(=O)C(CC=C(C)C)CC1=CC(=O)OC1.
What is the InChIKey of ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
The InChIKey is IUKVKDVSDJSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate is sourced from PubChem (CID 131849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).