1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one

C14H18O3 — CID 91508709

IUPAC1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one
SMILESCOCCc1ccc(O)c(C(=O)C=C(C)C)c1
InChIInChI=1S/C14H18O3/c1-10(2)8-14(16)12-9-11(6-7-17-3)4-5-13(12)15/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIBSUPHPGHJVYPQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.73
Rot. Bonds5

About 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one

1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one (PubChem CID 91508709) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one
PubChem CID91508709
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one
SMILESCOCCc1ccc(O)c(C(=O)C=C(C)C)c1
InChIInChI=1S/C14H18O3/c1-10(2)8-14(16)12-9-11(6-7-17-3)4-5-13(12)15/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIBSUPHPGHJVYPQ-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
CID 62380490
1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
CID 86168329
4-(2-methoxyethyl)-2-methylphenol
CID 19977526
1-[2-hydroxy-5-(2-methoxyethoxymethyl)phenyl]ethanone
CID 19045307
[2-hydroxy-4-(2-methoxyethyl)phenyl]-phenylmethanone
CID 175588914
1-[5-[2-[2-(dimethylamino)ethoxy]ethyl]-2-hydroxyphenyl]ethanone
CID 22666328
1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione
CID 22763994
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
CID 14161321
ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 91044178
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one (CID 91508709) is 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one is COCCc1ccc(O)c(C(=O)C=C(C)C)c1.
What is the InChIKey of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one?
The InChIKey is IBSUPHPGHJVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)8-14(16)12-9-11(6-7-17-3)4-5-13(12)15/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one?
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 91508709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).