1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione

C16H22O3 — CID 94693468

IUPAC1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)C(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H22O3/c1-10(2)14(17)15(18)11-7-8-13(19-6)12(9-11)16(3,4)5/h7-10H,1-6H3
InChIKeyJLQAYXWYQQILIF-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.40
Rot. Bonds4

About 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione

1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione (PubChem CID 94693468) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
PubChem CID94693468
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)C(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H22O3/c1-10(2)14(17)15(18)11-7-8-13(19-6)12(9-11)16(3,4)5/h7-10H,1-6H3
InChIKeyJLQAYXWYQQILIF-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
1-(3-tert-butyl-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826728
3-tert-butyl-4-methoxy-N-propylbenzamide
CID 110761278
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
2-tert-butyl-1-methoxy-4-propan-2-yloxybenzene
CID 13056323

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione (CID 94693468) is 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione is COc1ccc(C(=O)C(=O)C(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione?
The InChIKey is JLQAYXWYQQILIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(2)14(17)15(18)11-7-8-13(19-6)12(9-11)16(3,4)5/h7-10H,1-6H3.
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione?
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione has a molecular weight of 262.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione is sourced from PubChem (CID 94693468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).