5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one

C12H12O2 — CID 61398920

IUPAC5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one
SMILESO=C1COc2cc3c(cc21)CCCC3
InChIInChI=1S/C12H12O2/c13-11-7-14-12-6-9-4-2-1-3-8(9)5-10(11)12/h5-6H,1-4,7H2
InChIKeyVWPWMMQEWNJMRC-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.14
Rot. Bonds

About 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one

5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one (PubChem CID 61398920) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one.

Molecular Properties

Compound Name5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one
PubChem CID61398920
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one
SMILESO=C1COc2cc3c(cc21)CCCC3
InChIInChI=1S/C12H12O2/c13-11-7-14-12-6-9-4-2-1-3-8(9)5-10(11)12/h5-6H,1-4,7H2
InChIKeyVWPWMMQEWNJMRC-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one?
The IUPAC name of 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one (CID 61398920) is 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one.
What is the SMILES notation for 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one?
The canonical SMILES for 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one is O=C1COc2cc3c(cc21)CCCC3.
What is the InChIKey of 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one?
The InChIKey is VWPWMMQEWNJMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-11-7-14-12-6-9-4-2-1-3-8(9)5-10(11)12/h5-6H,1-4,7H2.
What are the key properties of 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one?
5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one has a molecular weight of 188.23 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-one is sourced from PubChem (CID 61398920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).