methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate

C16H20O5 — CID 163263381

IUPACmethyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate
SMILESC=C/C(=C\OC1(C2CCCC2)C=C(C)C(=O)O1)C(=O)OC
InChIInChI=1S/C16H20O5/c1-4-12(15(18)19-3)10-20-16(13-7-5-6-8-13)9-11(2)14(17)21-16/h4,9-10,13H,1,5-8H2,2-3H3/b12-10+
InChIKeyJSAPHOJEMIFVTQ-ZRDIBKRKSA-N
MW292.33 g/mol
LogP2.64
Rot. Bonds5

About methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate

methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate (PubChem CID 163263381) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate
PubChem CID163263381
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate
SMILESC=C/C(=C\OC1(C2CCCC2)C=C(C)C(=O)O1)C(=O)OC
InChIInChI=1S/C16H20O5/c1-4-12(15(18)19-3)10-20-16(13-7-5-6-8-13)9-11(2)14(17)21-16/h4,9-10,13H,1,5-8H2,2-3H3/b12-10+
InChIKeyJSAPHOJEMIFVTQ-ZRDIBKRKSA-N
XLogP2.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate?
The IUPAC name of methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate (CID 163263381) is methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate.
What is the SMILES notation for methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate?
The canonical SMILES for methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate is C=C/C(=C\OC1(C2CCCC2)C=C(C)C(=O)O1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate?
The InChIKey is JSAPHOJEMIFVTQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-12(15(18)19-3)10-20-16(13-7-5-6-8-13)9-11(2)14(17)21-16/h4,9-10,13H,1,5-8H2,2-3H3/b12-10+.
What are the key properties of methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate?
methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate has a molecular weight of 292.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-cyclopentyl-4-methyl-5-oxofuran-2-yl)oxymethylidene]but-3-enoate is sourced from PubChem (CID 163263381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).