methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate

C12H16O4 — CID 5359009

IUPACmethyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate
SMILESCOC(=O)/C=C1\C(=O)OC2(C)CCCCC12
InChIInChI=1S/C12H16O4/c1-12-6-4-3-5-9(12)8(11(14)16-12)7-10(13)15-2/h7,9H,3-6H2,1-2H3/b8-7-
InChIKeyOLQQKEWSROOQRK-FPLPWBNLSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds1

About methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate

methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate (PubChem CID 5359009) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate
PubChem CID5359009
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate
SMILESCOC(=O)/C=C1\C(=O)OC2(C)CCCCC12
InChIInChI=1S/C12H16O4/c1-12-6-4-3-5-9(12)8(11(14)16-12)7-10(13)15-2/h7,9H,3-6H2,1-2H3/b8-7-
InChIKeyOLQQKEWSROOQRK-FPLPWBNLSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate (CID 5359009) is methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate is COC(=O)/C=C1\C(=O)OC2(C)CCCCC12.
What is the InChIKey of methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate?
The InChIKey is OLQQKEWSROOQRK-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H16O4/c1-12-6-4-3-5-9(12)8(11(14)16-12)7-10(13)15-2/h7,9H,3-6H2,1-2H3/b8-7-.
What are the key properties of methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate?
methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate is sourced from PubChem (CID 5359009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).