1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one

C18H28O3 — CID 143842730

IUPAC1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CCCCO)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-6-16(20)14-11-13(9-7-8-10-19)17(21-5)15(12-14)18(2,3)4/h11-12,19H,6-10H2,1-5H3
InChIKeyOIMWWXNQTRNEOM-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.90
Rot. Bonds7

About 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one

1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one (PubChem CID 143842730) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one
PubChem CID143842730
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CCCCO)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-6-16(20)14-11-13(9-7-8-10-19)17(21-5)15(12-14)18(2,3)4/h11-12,19H,6-10H2,1-5H3
InChIKeyOIMWWXNQTRNEOM-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-1-ol
CID 117379902
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one
CID 143227176
3-(5-tert-butyl-2-methoxy-3-methylphenyl)propan-1-ol
CID 21199608
3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propan-1-ol
CID 117400675
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
CID 2737020
2-hydroxyethyl 3-(3-tert-butyl-5-ethyl-4-methoxyphenyl)propanoate
CID 21199855
4-(2,5-dimethoxy-3,4-dimethylphenyl)butan-1-ol
CID 116926714

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one (CID 143842730) is 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one is CCC(=O)c1cc(CCCCO)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one?
The InChIKey is OIMWWXNQTRNEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-16(20)14-11-13(9-7-8-10-19)17(21-5)15(12-14)18(2,3)4/h11-12,19H,6-10H2,1-5H3.
What are the key properties of 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one?
1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one has a molecular weight of 292.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one is sourced from PubChem (CID 143842730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).