1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one

C17H26O2 — CID 82263816

IUPAC1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
SMILESCCCC(=O)c1ccc(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O2/c1-7-8-15(18)13-9-10-16(19-12(2)3)14(11-13)17(4,5)6/h9-12H,7-8H2,1-6H3
InChIKeyWLQWPKNQIOSCAG-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.75
Rot. Bonds5

About 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one

1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one (PubChem CID 82263816) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
PubChem CID82263816
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
SMILESCCCC(=O)c1ccc(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O2/c1-7-8-15(18)13-9-10-16(19-12(2)3)14(11-13)17(4,5)6/h9-12H,7-8H2,1-6H3
InChIKeyWLQWPKNQIOSCAG-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82263813
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
4-butanoyl-2-tert-butylbenzenecarboperoxoic acid
CID 88710429
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
1-(5-methyl-2-propan-2-yloxyphenyl)butan-1-one
CID 82052059
3-(diethylamino)-1-[3,4-di(propan-2-yloxy)phenyl]propan-1-one
CID 82050380
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
4-methyl-1-(4-methyl-3-propan-2-yloxyphenyl)pentan-1-one
CID 167489420
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one?
The IUPAC name of 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one (CID 82263816) is 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one?
The canonical SMILES for 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one is CCCC(=O)c1ccc(OC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one?
The InChIKey is WLQWPKNQIOSCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-8-15(18)13-9-10-16(19-12(2)3)14(11-13)17(4,5)6/h9-12H,7-8H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one?
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one is sourced from PubChem (CID 82263816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).