3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 — CID 5315981

IUPAC3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2CCCC=C12
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h6,10-11H,2-5,7-8H2,1H3
InChIKeyMJPMPMZXJIZPRE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds3

About 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 5315981) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID5315981
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2CCCC=C12
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h6,10-11H,2-5,7-8H2,1H3
InChIKeyMJPMPMZXJIZPRE-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-butyloxiran-2-one
CID 18762090
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(3R,7aS)-3-methyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10654408
3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
CID 142960803
6-butyl-3-(4-methoxyphenyl)oxan-2-one
CID 21247895
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
7-butylcyclohept-2-en-1-one
CID 13297854
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
sodium;5-butyl-1,3-oxazolidine-2,4-dione;hydride
CID 173208039
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 121015643
(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one
CID 101251171

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 5315981) is 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is CCCCC1OC(=O)C2CCCC=C12.
What is the InChIKey of 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is MJPMPMZXJIZPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h6,10-11H,2-5,7-8H2,1H3.
What are the key properties of 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 5315981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).