5,6,7,7a-tetrahydro-1-benzofuran-3-one

C8H10O2 — CID 10964582

IUPAC5,6,7,7a-tetrahydro-1-benzofuran-3-one
SMILESO=C1COC2CCCC=C12
InChIInChI=1S/C8H10O2/c9-7-5-10-8-4-2-1-3-6(7)8/h3,8H,1-2,4-5H2
InChIKeyNJEVAOIRIYBHNG-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.06
Rot. Bonds

About 5,6,7,7a-tetrahydro-1-benzofuran-3-one

5,6,7,7a-tetrahydro-1-benzofuran-3-one (PubChem CID 10964582) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-1-benzofuran-3-one
PubChem CID10964582
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name5,6,7,7a-tetrahydro-1-benzofuran-3-one
SMILESO=C1COC2CCCC=C12
InChIInChI=1S/C8H10O2/c9-7-5-10-8-4-2-1-3-6(7)8/h3,8H,1-2,4-5H2
InChIKeyNJEVAOIRIYBHNG-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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7-Pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
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7-Butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
CID 10535881
3a,4,5,5a-Tetrahydrobenzo[e][1]benzofuran-1-one
CID 140474925
(4E)-5-propyl-4-propylideneoxolan-3-one
CID 164054997
1-(6-methoxy-2,3,6,7-tetrahydro-1H-inden-5-yl)ethanone
CID 166703523
3-(Oxolan-2-yl)pyran-2,5-dione
CID 174491793
2-(1,3,5,6,7,7a-Hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
CID 174782535
2-(Oxan-2-yl)cyclopent-2-en-1-one
CID 175854206
5-(Cyclohexen-1-yl)oxolan-3-one
CID 10773376
4-butyl-2H-pyran-5-one
CID 12570450

Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-1-benzofuran-3-one?
The IUPAC name of 5,6,7,7a-tetrahydro-1-benzofuran-3-one (CID 10964582) is 5,6,7,7a-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for 5,6,7,7a-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for 5,6,7,7a-tetrahydro-1-benzofuran-3-one is O=C1COC2CCCC=C12.
What is the InChIKey of 5,6,7,7a-tetrahydro-1-benzofuran-3-one?
The InChIKey is NJEVAOIRIYBHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-7-5-10-8-4-2-1-3-6(7)8/h3,8H,1-2,4-5H2.
What are the key properties of 5,6,7,7a-tetrahydro-1-benzofuran-3-one?
5,6,7,7a-tetrahydro-1-benzofuran-3-one has a molecular weight of 138.17 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 10964582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).