3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one

C12H14O4 — CID 71334313

IUPAC3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=C1CCC(O)=C2O
InChIInChI=1S/C12H14O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,13-14H,2-3,5-6H2,1H3
InChIKeyPHOTYFORNUMWJM-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.65
Rot. Bonds2

About 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one

3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one (PubChem CID 71334313) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one
PubChem CID71334313
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=C1CCC(O)=C2O
InChIInChI=1S/C12H14O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,13-14H,2-3,5-6H2,1H3
InChIKeyPHOTYFORNUMWJM-UHFFFAOYSA-N
XLogP2.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
The IUPAC name of 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one (CID 71334313) is 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
The canonical SMILES for 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one is CCCC=C1OC(=O)C2=C1CCC(O)=C2O.
What is the InChIKey of 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
The InChIKey is PHOTYFORNUMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,13-14H,2-3,5-6H2,1H3.
What are the key properties of 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one has a molecular weight of 222.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 71334313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).