2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol

C16H20O5 — CID 160834828

IUPAC2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESO=C1OC(=O)c2ccccc21.OCC1CCC(CO)CC1
InChIInChI=1S/C8H4O3.C8H16O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-5-7-1-2-8(6-10)4-3-7/h1-4H;7-10H,1-6H2
InChIKeySHGSPXYURIGWTQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.77
Rot. Bonds2

About 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol

2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 160834828) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol
PubChem CID160834828
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESO=C1OC(=O)c2ccccc21.OCC1CCC(CO)CC1
InChIInChI=1S/C8H4O3.C8H16O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-5-7-1-2-8(6-10)4-3-7/h1-4H;7-10H,1-6H2
InChIKeySHGSPXYURIGWTQ-UHFFFAOYSA-N
XLogP1.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol (CID 160834828) is 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol is O=C1OC(=O)c2ccccc21.OCC1CCC(CO)CC1.
What is the InChIKey of 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is SHGSPXYURIGWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C8H16O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-5-7-1-2-8(6-10)4-3-7/h1-4H;7-10H,1-6H2.
What are the key properties of 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol?
2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 292.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 160834828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).