3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one

C14H18O4 — CID 166036838

IUPAC3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one
SMILESCC(C)OCCCc1ccc2c(c1)C(=O)OC2O
InChIInChI=1S/C14H18O4/c1-9(2)17-7-3-4-10-5-6-11-12(8-10)14(16)18-13(11)15/h5-6,8-9,13,15H,3-4,7H2,1-2H3
InChIKeyHDDHOKMPORJFTR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.21
Rot. Bonds5

About 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one

3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one (PubChem CID 166036838) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one
PubChem CID166036838
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one
SMILESCC(C)OCCCc1ccc2c(c1)C(=O)OC2O
InChIInChI=1S/C14H18O4/c1-9(2)17-7-3-4-10-5-6-11-12(8-10)14(16)18-13(11)15/h5-6,8-9,13,15H,3-4,7H2,1-2H3
InChIKeyHDDHOKMPORJFTR-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one (CID 166036838) is 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one is CC(C)OCCCc1ccc2c(c1)C(=O)OC2O.
What is the InChIKey of 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one?
The InChIKey is HDDHOKMPORJFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)17-7-3-4-10-5-6-11-12(8-10)14(16)18-13(11)15/h5-6,8-9,13,15H,3-4,7H2,1-2H3.
What are the key properties of 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one?
3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one has a molecular weight of 250.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 166036838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).