methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate

C14H16O4 — CID 154708031

IUPACmethyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C)c(/C=C/C=O)c(CCO)c1
InChIInChI=1S/C14H16O4/c1-10-8-12(14(17)18-2)9-11(5-7-16)13(10)4-3-6-15/h3-4,6,8-9,16H,5,7H2,1-2H3/b4-3+
InChIKeyTUYRBNXGRYYOAY-ONEGZZNKSA-N
MW248.28 g/mol
LogP1.53
Rot. Bonds5

About methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate

methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate (PubChem CID 154708031) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate
PubChem CID154708031
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C)c(/C=C/C=O)c(CCO)c1
InChIInChI=1S/C14H16O4/c1-10-8-12(14(17)18-2)9-11(5-7-16)13(10)4-3-6-15/h3-4,6,8-9,16H,5,7H2,1-2H3/b4-3+
InChIKeyTUYRBNXGRYYOAY-ONEGZZNKSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 5-(2-hydroxyethyl)-2,4-dimethylbenzoate
CID 117297589
methyl 4-fluoro-5-(2-hydroxyethyl)-2-methylbenzoate
CID 117302808
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117338680
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate (CID 154708031) is methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate is COC(=O)c1cc(C)c(/C=C/C=O)c(CCO)c1.
What is the InChIKey of methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate?
The InChIKey is TUYRBNXGRYYOAY-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16O4/c1-10-8-12(14(17)18-2)9-11(5-7-16)13(10)4-3-6-15/h3-4,6,8-9,16H,5,7H2,1-2H3/b4-3+.
What are the key properties of methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate?
methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxyethyl)-5-methyl-4-[(E)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 154708031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).