4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C14H20O3 — CID 87059714

IUPAC4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCCCC1C=CC(CC)C2C(=O)OC(=O)C12
InChIInChI=1S/C14H20O3/c1-3-5-6-10-8-7-9(4-2)11-12(10)14(16)17-13(11)15/h7-12H,3-6H2,1-2H3
InChIKeyISBKPBRFVWSFJQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.70
Rot. Bonds4

About 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 87059714) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID87059714
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCCCC1C=CC(CC)C2C(=O)OC(=O)C12
InChIInChI=1S/C14H20O3/c1-3-5-6-10-8-7-9(4-2)11-12(10)14(16)17-13(11)15/h7-12H,3-6H2,1-2H3
InChIKeyISBKPBRFVWSFJQ-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095262
3,4,5,6-tetrabutylcyclohexene
CID 21497713
3-butyloxiran-2-one
CID 18762090
3-nonyloxetane-2,4-dione
CID 87532887
(3S)-3-butyloxetan-2-one
CID 11491937
(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101131517
4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 102187919
4-butyl-4H-oxadiazol-5-one
CID 129133569
4-butyl-3-methyloxetan-2-one
CID 173294472
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
3-tridecyl-3H-furan-2-one
CID 19433188

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 87059714) is 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CCCCC1C=CC(CC)C2C(=O)OC(=O)C12.
What is the InChIKey of 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is ISBKPBRFVWSFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-6-10-8-7-9(4-2)11-12(10)14(16)17-13(11)15/h7-12H,3-6H2,1-2H3.
What are the key properties of 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 236.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 87059714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).