(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one

C12H14O4 — CID 101114672

IUPAC(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1[C@@H](O)[C@H](O)C=C2
InChIInChI=1S/C12H14O4/c1-2-3-4-9-10-7(12(15)16-9)5-6-8(13)11(10)14/h4-6,8,11,13-14H,2-3H2,1H3/b9-4-/t8-,11+/m1/s1
InChIKeyOBHKFPZDRXDGJS-BVVGKJRVSA-N
MW222.24 g/mol
LogP0.82
Rot. Bonds2

About (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one

(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one (PubChem CID 101114672) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one
PubChem CID101114672
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1[C@@H](O)[C@H](O)C=C2
InChIInChI=1S/C12H14O4/c1-2-3-4-9-10-7(12(15)16-9)5-6-8(13)11(10)14/h4-6,8,11,13-14H,2-3H2,1H3/b9-4-/t8-,11+/m1/s1
InChIKeyOBHKFPZDRXDGJS-BVVGKJRVSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
The IUPAC name of (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one (CID 101114672) is (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
The canonical SMILES for (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one is CCC/C=C1\OC(=O)C2=C1[C@@H](O)[C@H](O)C=C2.
What is the InChIKey of (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
The InChIKey is OBHKFPZDRXDGJS-BVVGKJRVSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-4-9-10-7(12(15)16-9)5-6-8(13)11(10)14/h4-6,8,11,13-14H,2-3H2,1H3/b9-4-/t8-,11+/m1/s1.
What are the key properties of (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one?
(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one has a molecular weight of 222.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 101114672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).