(3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one

C13H12O3 — CID 100972868

IUPAC(3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESO=C1OC2C=CCCC2/C1=C/c1ccco1
InChIInChI=1S/C13H12O3/c14-13-11(8-9-4-3-7-15-9)10-5-1-2-6-12(10)16-13/h2-4,6-8,10,12H,1,5H2/b11-8-
InChIKeyAPQCWOOTHRVHHY-FLIBITNWSA-N
MW216.24 g/mol
LogP2.55
Rot. Bonds1

About (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one

(3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 100972868) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID100972868
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESO=C1OC2C=CCCC2/C1=C/c1ccco1
InChIInChI=1S/C13H12O3/c14-13-11(8-9-4-3-7-15-9)10-5-1-2-6-12(10)16-13/h2-4,6-8,10,12H,1,5H2/b11-8-
InChIKeyAPQCWOOTHRVHHY-FLIBITNWSA-N
XLogP2.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 100972868) is (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one is O=C1OC2C=CCCC2/C1=C/c1ccco1.
What is the InChIKey of (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is APQCWOOTHRVHHY-FLIBITNWSA-N. The full InChI is InChI=1S/C13H12O3/c14-13-11(8-9-4-3-7-15-9)10-5-1-2-6-12(10)16-13/h2-4,6-8,10,12H,1,5H2/b11-8-.
What are the key properties of (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(furan-2-ylmethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 100972868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).