(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate

C18H26O3 — CID 23442893

IUPAC(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate
SMILESCC1Cc2cc(OC(=O)C(C)(C)C)c(C(C)(C)C)cc2O1
InChIInChI=1S/C18H26O3/c1-11-8-12-9-15(21-16(19)18(5,6)7)13(17(2,3)4)10-14(12)20-11/h9-11H,8H2,1-7H3
InChIKeyQJGFQBOJQPREIA-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.26
Rot. Bonds1

About (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate

(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate (PubChem CID 23442893) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate
PubChem CID23442893
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate
SMILESCC1Cc2cc(OC(=O)C(C)(C)C)c(C(C)(C)C)cc2O1
InChIInChI=1S/C18H26O3/c1-11-8-12-9-15(21-16(19)18(5,6)7)13(17(2,3)4)10-14(12)20-11/h9-11H,8H2,1-7H3
InChIKeyQJGFQBOJQPREIA-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119948541
4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1H-pyrrole-3-carboxylic acid
CID 115349494
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
CID 115349529
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
1-[2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]ethanone
CID 113291875
1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106186264
cis-(1R,2S)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]cyclopropane-1-carboxylic acid
CID 51888079
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate?
The IUPAC name of (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate (CID 23442893) is (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate is CC1Cc2cc(OC(=O)C(C)(C)C)c(C(C)(C)C)cc2O1.
What is the InChIKey of (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate?
The InChIKey is QJGFQBOJQPREIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-11-8-12-9-15(21-16(19)18(5,6)7)13(17(2,3)4)10-14(12)20-11/h9-11H,8H2,1-7H3.
What are the key properties of (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate?
(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate has a molecular weight of 290.40 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 23442893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).