methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate

C12H14O4 — CID 101426547

IUPACmethyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate
SMILESCOC(=O)/C(=C\C(C)C)C(=O)c1ccoc1
InChIInChI=1S/C12H14O4/c1-8(2)6-10(12(14)15-3)11(13)9-4-5-16-7-9/h4-8H,1-3H3/b10-6-
InChIKeyHALQOLQKPJEUHR-POHAHGRESA-N
MW222.24 g/mol
LogP2.22
Rot. Bonds4

About methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate

methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate (PubChem CID 101426547) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate
PubChem CID101426547
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate
SMILESCOC(=O)/C(=C\C(C)C)C(=O)c1ccoc1
InChIInChI=1S/C12H14O4/c1-8(2)6-10(12(14)15-3)11(13)9-4-5-16-7-9/h4-8H,1-3H3/b10-6-
InChIKeyHALQOLQKPJEUHR-POHAHGRESA-N
XLogP2.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate?
The IUPAC name of methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate (CID 101426547) is methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate.
What is the SMILES notation for methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate?
The canonical SMILES for methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate is COC(=O)/C(=C\C(C)C)C(=O)c1ccoc1.
What is the InChIKey of methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate?
The InChIKey is HALQOLQKPJEUHR-POHAHGRESA-N. The full InChI is InChI=1S/C12H14O4/c1-8(2)6-10(12(14)15-3)11(13)9-4-5-16-7-9/h4-8H,1-3H3/b10-6-.
What are the key properties of methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate?
methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate is sourced from PubChem (CID 101426547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).