3-propyl-3H-2-benzofuran-1-one

C11H12O2 — CID 10877663

IUPAC3-propyl-3H-2-benzofuran-1-one
SMILESCCCC1OC(=O)c2ccccc21
InChIInChI=1S/C11H12O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-4,6-7,10H,2,5H2,1H3
InChIKeyTUIQQXQMQKATFQ-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.70
Rot. Bonds2

About 3-propyl-3H-2-benzofuran-1-one

3-propyl-3H-2-benzofuran-1-one (PubChem CID 10877663) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-propyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-propyl-3H-2-benzofuran-1-one
PubChem CID10877663
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-propyl-3H-2-benzofuran-1-one
SMILESCCCC1OC(=O)c2ccccc21
InChIInChI=1S/C11H12O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-4,6-7,10H,2,5H2,1H3
InChIKeyTUIQQXQMQKATFQ-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Diisobutyl phthalate
CID 6782
Dipentyl phthalate
CID 8561

Frequently Asked Questions

What is the IUPAC name of 3-propyl-3H-2-benzofuran-1-one?
The IUPAC name of 3-propyl-3H-2-benzofuran-1-one (CID 10877663) is 3-propyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-propyl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-propyl-3H-2-benzofuran-1-one is CCCC1OC(=O)c2ccccc21.
What is the InChIKey of 3-propyl-3H-2-benzofuran-1-one?
The InChIKey is TUIQQXQMQKATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-4,6-7,10H,2,5H2,1H3.
What are the key properties of 3-propyl-3H-2-benzofuran-1-one?
3-propyl-3H-2-benzofuran-1-one has a molecular weight of 176.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 10877663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).