6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C19H32O3 — CID 593044

IUPAC6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCCCCCCCCC1COC2=C1C(=O)CC(O)C2
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-15-14-22-18-13-16(20)12-17(21)19(15)18/h15-16,20H,2-14H2,1H3
InChIKeyWNWOFQXPZUFLTN-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.53
Rot. Bonds10

About 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 593044) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID593044
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCCCCCCCCC1COC2=C1C(=O)CC(O)C2
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-15-14-22-18-13-16(20)12-17(21)19(15)18/h15-16,20H,2-14H2,1H3
InChIKeyWNWOFQXPZUFLTN-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 593044) is 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CCCCCCCCCCCC1COC2=C1C(=O)CC(O)C2.
What is the InChIKey of 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is WNWOFQXPZUFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-15-14-22-18-13-16(20)12-17(21)19(15)18/h15-16,20H,2-14H2,1H3.
What are the key properties of 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 308.46 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-undecyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 593044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).