(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one

C12H14O2 — CID 131751246

IUPAC(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one
SMILESCC(C)/C=C1/OC(=O)C2=CC=CCC21
InChIInChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+
InChIKeyIVZVUDRUEPCTTL-YRNVUSSQSA-N
MW190.24 g/mol
LogP2.59
Rot. Bonds1

About (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one

(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one (PubChem CID 131751246) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one
PubChem CID131751246
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one
SMILESCC(C)/C=C1/OC(=O)C2=CC=CCC21
InChIInChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+
InChIKeyIVZVUDRUEPCTTL-YRNVUSSQSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one?
The IUPAC name of (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one (CID 131751246) is (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one is CC(C)/C=C1/OC(=O)C2=CC=CCC21.
What is the InChIKey of (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one?
The InChIKey is IVZVUDRUEPCTTL-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+.
What are the key properties of (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one?
(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 131751246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).