4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione

C17H22O3 — CID 163646582

IUPAC4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione
SMILESCC[C@H](C)[C@H](C)C(C)(C)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C17H22O3/c1-6-10(2)11(3)17(4,5)13-9-7-8-12-14(13)16(19)20-15(12)18/h7-11H,6H2,1-5H3/t10-,11-/m0/s1
InChIKeyIISSADLRYRZYBO-QWRGUYRKSA-N
MW274.36 g/mol
LogP3.96
Rot. Bonds4

About 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione

4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 163646582) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione
PubChem CID163646582
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione
SMILESCC[C@H](C)[C@H](C)C(C)(C)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C17H22O3/c1-6-10(2)11(3)17(4,5)13-9-7-8-12-14(13)16(19)20-15(12)18/h7-11H,6H2,1-5H3/t10-,11-/m0/s1
InChIKeyIISSADLRYRZYBO-QWRGUYRKSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione (CID 163646582) is 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione is CC[C@H](C)[C@H](C)C(C)(C)c1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is IISSADLRYRZYBO-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H22O3/c1-6-10(2)11(3)17(4,5)13-9-7-8-12-14(13)16(19)20-15(12)18/h7-11H,6H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione?
4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 274.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 163646582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).