7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

C12H16O3 — CID 57131751

IUPAC7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCC=CCC12CCCCC1C(=O)OC2=O
InChIInChI=1S/C12H16O3/c1-2-3-7-12-8-5-4-6-9(12)10(13)15-11(12)14/h2-3,9H,4-8H2,1H3
InChIKeySDJGMJBBXLFJTH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.21
Rot. Bonds2

About 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 57131751) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID57131751
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCC=CCC12CCCCC1C(=O)OC2=O
InChIInChI=1S/C12H16O3/c1-2-3-7-12-8-5-4-6-9(12)10(13)15-11(12)14/h2-3,9H,4-8H2,1H3
InChIKeySDJGMJBBXLFJTH-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.21
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 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-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

7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 175484768
7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 159271170
(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid
CID 138595239
(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 45098750
3a,7a-dibromo-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 101317594
(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 10655495
2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
CID 150387285
1-but-2-enylcyclohexane-1-carboxylic acid
CID 112734325
(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
CID 101413436
2-but-2-enylcyclohexan-1-one
CID 54275877
(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one
CID 102084985
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260

Frequently Asked Questions

What is the IUPAC name of 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 57131751) is 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is CC=CCC12CCCCC1C(=O)OC2=O.
What is the InChIKey of 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is SDJGMJBBXLFJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-7-12-8-5-4-6-9(12)10(13)15-11(12)14/h2-3,9H,4-8H2,1H3.
What are the key properties of 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 208.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 57131751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).