3-(1-hydroxypentyl)-3H-2-benzofuran-1-one

C13H16O3 — CID 11063962

IUPAC3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
SMILESCCCCC(O)C1OC(=O)c2ccccc21
InChIInChI=1S/C13H16O3/c1-2-3-8-11(14)12-9-6-4-5-7-10(9)13(15)16-12/h4-7,11-12,14H,2-3,8H2,1H3
InChIKeyKPDWQBORQQBKPL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds4

About 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one

3-(1-hydroxypentyl)-3H-2-benzofuran-1-one (PubChem CID 11063962) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
PubChem CID11063962
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
SMILESCCCCC(O)C1OC(=O)c2ccccc21
InChIInChI=1S/C13H16O3/c1-2-3-8-11(14)12-9-6-4-5-7-10(9)13(15)16-12/h4-7,11-12,14H,2-3,8H2,1H3
InChIKeyKPDWQBORQQBKPL-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Butylphthalide
CID 61361
Phthalide
CID 6885
Mono-2-ethyl-5-hydroxyhexyl phthalate
CID 170295
3-Phenylphthalide
CID 95365
Butylphthalide, (R)-
CID 9990075
(-)-3-Butylphthalide
CID 11116832
Bis(2-hydroxyethyl) phthalate
CID 66539
3,3-diisopropyl-2-benzofuran-1(3H)-one
CID 826275
1(3H)-Isobenzofuranone, 3-(4-methylphenyl)-
CID 2885051
NY 008
CID 192287
3,3-Dimethylphthalide
CID 74317
1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid
CID 589730

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one (CID 11063962) is 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one is CCCCC(O)C1OC(=O)c2ccccc21.
What is the InChIKey of 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one?
The InChIKey is KPDWQBORQQBKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-8-11(14)12-9-6-4-5-7-10(9)13(15)16-12/h4-7,11-12,14H,2-3,8H2,1H3.
What are the key properties of 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one?
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypentyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 11063962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).