1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one

C14H18O3 — CID 162985346

IUPAC1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one
SMILESCOc1ccc([C@@H](C)O)cc1C(=O)C=C(C)C
InChIInChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8,10,15H,1-4H3/t10-/m1/s1
InChIKeyKYKMIUJSMAJYRA-SNVBAGLBSA-N
MW234.29 g/mol
LogP2.90
Rot. Bonds4

About 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one

1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one (PubChem CID 162985346) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one
PubChem CID162985346
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one
SMILESCOc1ccc([C@@H](C)O)cc1C(=O)C=C(C)C
InChIInChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8,10,15H,1-4H3/t10-/m1/s1
InChIKeyKYKMIUJSMAJYRA-SNVBAGLBSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
(1S)-1-(4-methoxy-3-methylphenyl)ethanol
CID 39236071
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
1-(2-hydroxy-3-methoxyphenyl)-3-methylbut-2-en-1-one
CID 13480864
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-N-methylpropanamide
CID 78931098

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one (CID 162985346) is 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one is COc1ccc([C@@H](C)O)cc1C(=O)C=C(C)C.
What is the InChIKey of 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one?
The InChIKey is KYKMIUJSMAJYRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8,10,15H,1-4H3/t10-/m1/s1.
What are the key properties of 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one?
1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 162985346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).