3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 — CID 5315566

IUPAC3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2=C1CCCC2
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h11H,2-8H2,1H3
InChIKeyDFZMOCJBLJBSMV-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.97
Rot. Bonds3

About 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 5315566) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID5315566
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2=C1CCCC2
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h11H,2-8H2,1H3
InChIKeyDFZMOCJBLJBSMV-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

3-butyloxiran-2-one
CID 18762090
3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 5315981
2,3-dipropyl-1,4-dioxacyclotetradecane-5,14-dione
CID 139948458
(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 14447843
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
6-undecyloxane-2,5-dione
CID 70399836
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263
2-hexyloxetan-3-one
CID 174264263
(5R)-5-butyloxolan-2-one
CID 7057971
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
CID 162933127

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 5315566) is 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is CCCCC1OC(=O)C2=C1CCCC2.
What is the InChIKey of 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is DFZMOCJBLJBSMV-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/h11H,2-8H2,1H3.
What are the key properties of 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 5315566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).