(3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one

C12H14O2 — CID 91752777

IUPAC(3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=CC=CCC21
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3/b11-8-
InChIKeyHYBKZIMAEUOFDE-FLIBITNWSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds2

About (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one

(3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one (PubChem CID 91752777) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one
PubChem CID91752777
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=CC=CCC21
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3/b11-8-
InChIKeyHYBKZIMAEUOFDE-FLIBITNWSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-butylidene-3,3a-dihydro-2-benzofuran-1-one
CID 141056334
1,8,8a,9a-tetrahydroanthracene-9,10-dione
CID 25051791
(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
CID 162914428
1,8a,9a,10a-tetrahydroanthracene-9,10-dione
CID 18624886
2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one
CID 145204931
4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one
CID 70415988
2-hydroxy-3a,4-dihydroisoindole-1,3-dione
CID 23442463
(3Z)-3-butylidene-8-methoxy-4H-chromen-2-one
CID 101133442
2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 141007472
6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774
(3Z)-3-butylidene-2-benzofuran-1-one;ethane
CID 143103273
azane;3-butylidene-2-benzofuran-1-one
CID 174279522

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one (CID 91752777) is (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one is CCC/C=C1\OC(=O)C2=CC=CCC21.
What is the InChIKey of (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
The InChIKey is HYBKZIMAEUOFDE-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3/b11-8-.
What are the key properties of (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
(3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.73, 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-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 91752777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).