(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

C12H16O4 — CID 5316704

IUPAC(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1CCC(O)C2O
InChIInChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-
InChIKeyDQNGMIQSXNGHOA-WTKPLQERSA-N
MW224.26 g/mol
LogP1.04
Rot. Bonds2

About (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 5316704) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID5316704
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1CCC(O)C2O
InChIInChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-
InChIKeyDQNGMIQSXNGHOA-WTKPLQERSA-N
XLogP1.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 5316704) is (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one is CCC/C=C1\OC(=O)C2=C1CCC(O)C2O.
What is the InChIKey of (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is DQNGMIQSXNGHOA-WTKPLQERSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-.
What are the key properties of (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 5316704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).