3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid

C14H16O5 — CID 76996296

IUPAC3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
SMILESCOC(=O)CCOc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C14H16O5/c1-10-3-5-12(19-8-7-14(17)18-2)11(9-10)4-6-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyGUJHKOWGPKKQOM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds6

About 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid

3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid (PubChem CID 76996296) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
PubChem CID76996296
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
SMILESCOC(=O)CCOc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C14H16O5/c1-10-3-5-12(19-8-7-14(17)18-2)11(9-10)4-6-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyGUJHKOWGPKKQOM-UHFFFAOYSA-N
XLogP2.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 77011372

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid (CID 76996296) is 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid is COC(=O)CCOc1ccc(C)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is GUJHKOWGPKKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-10-3-5-12(19-8-7-14(17)18-2)11(9-10)4-6-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid?
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76996296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).