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

C12H18O2 — CID 121015509

IUPAC3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2CC=CCC12
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyQTEIQVOOUIJGJP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds3

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

3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 121015509) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID121015509
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2CC=CCC12
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyQTEIQVOOUIJGJP-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Chaulmoogric acid ethyl ester
CID 23615635
Wine lactone
CID 10820954
Cnidilide
CID 160710
2,5-Furandione, dihydro-3-(tetrapropenyl)-
CID 6438029
Diisostearyl Dimer Dilinoleate
CID 71587394
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Diisopropyl dilinoleate
CID 57356744
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 121015509) is 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CCCCC1OC(=O)C2CC=CCC12.
What is the InChIKey of 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is QTEIQVOOUIJGJP-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/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 121015509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).