7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione

C21H32O3 — CID 144537436

IUPAC7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESC/C(=C\CCC(C)(C)C1=CCC2(C)C(=O)OC(=O)C2C1)C(C)(C)C
InChIInChI=1S/C21H32O3/c1-14(19(2,3)4)9-8-11-20(5,6)15-10-12-21(7)16(13-15)17(22)24-18(21)23/h9-10,16H,8,11-13H2,1-7H3/b14-9+
InChIKeyGUAIZCBJWLAURA-NTEUORMPSA-N
MW332.48 g/mol
LogP5.21
Rot. Bonds4

About 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione

7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 144537436) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID144537436
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESC/C(=C\CCC(C)(C)C1=CCC2(C)C(=O)OC(=O)C2C1)C(C)(C)C
InChIInChI=1S/C21H32O3/c1-14(19(2,3)4)9-8-11-20(5,6)15-10-12-21(7)16(13-15)17(22)24-18(21)23/h9-10,16H,8,11-13H2,1-7H3/b14-9+
InChIKeyGUAIZCBJWLAURA-NTEUORMPSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.21
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'}

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Related Compounds

5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 138726218
1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol
CID 138726324
ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
CID 144537416
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(3aS,7aR)-7a-methyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 59227492
dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 144537440
4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxamide
CID 144537427
3,3,7,8,8-pentamethylnon-6-en-1-ol
CID 123476241
2,2,3-trimethylhept-3-ene
CID 73411222
7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran
CID 121367146
(5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162936084
4,4,8,9,9-pentamethyl-3-methylidenedeca-1,7-diene
CID 123873270

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione (CID 144537436) is 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione is C/C(=C\CCC(C)(C)C1=CCC2(C)C(=O)OC(=O)C2C1)C(C)(C)C.
What is the InChIKey of 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is GUAIZCBJWLAURA-NTEUORMPSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(19(2,3)4)9-8-11-20(5,6)15-10-12-21(7)16(13-15)17(22)24-18(21)23/h9-10,16H,8,11-13H2,1-7H3/b14-9+.
What are the key properties of 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 332.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 144537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).