(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one

C12H16O2 — CID 91747285

IUPAC(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=CCCCC21
InChIInChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7-9H,2-6H2,1H3/b11-8-
InChIKeyOFKAWRNOBJDJFC-FLIBITNWSA-N
MW192.26 g/mol
LogP2.95
Rot. Bonds2

About (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one

(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one (PubChem CID 91747285) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID91747285
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=CCCCC21
InChIInChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7-9H,2-6H2,1H3/b11-8-
InChIKeyOFKAWRNOBJDJFC-FLIBITNWSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one (CID 91747285) is (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one is CCC/C=C1\OC(=O)C2=CCCCC21.
What is the InChIKey of (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
The InChIKey is OFKAWRNOBJDJFC-FLIBITNWSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7-9H,2-6H2,1H3/b11-8-.
What are the key properties of (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 91747285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).