4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C20H32O3 — CID 102187919

IUPAC4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCCC1=C(CCC)C(CCC)C2C(=O)OC(=O)C2C1CCC
InChIInChI=1S/C20H32O3/c1-5-9-13-14(10-6-2)16(12-8-4)18-17(15(13)11-7-3)19(21)23-20(18)22/h15-18H,5-12H2,1-4H3
InChIKeyGPYCVDNWAUHCOO-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.05
Rot. Bonds8

About 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 102187919) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID102187919
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCCC1=C(CCC)C(CCC)C2C(=O)OC(=O)C2C1CCC
InChIInChI=1S/C20H32O3/c1-5-9-13-14(10-6-2)16(12-8-4)18-17(15(13)11-7-3)19(21)23-20(18)22/h15-18H,5-12H2,1-4H3
InChIKeyGPYCVDNWAUHCOO-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.05
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'}

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Related Compounds

2,3,4,5-tetrapropylcyclopent-3-en-1-one
CID 12027231
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
4-(1-hydroxyethyl)-3-propyloxetan-2-one
CID 139924529
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 124921392
4,5-dipropylcyclopentane-1,2,3-trione
CID 89372645
4-butyl-7-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 87059714
3-nonyloxetane-2,4-dione
CID 87532887
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
4-(3-oxobutyl)-3-propyloxolan-2-one
CID 86573717
(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095262
(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene
CID 173419999

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 102187919) is 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CCCC1=C(CCC)C(CCC)C2C(=O)OC(=O)C2C1CCC.
What is the InChIKey of 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is GPYCVDNWAUHCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-9-13-14(10-6-2)16(12-8-4)18-17(15(13)11-7-3)19(21)23-20(18)22/h15-18H,5-12H2,1-4H3.
What are the key properties of 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 320.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 102187919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).