methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

C14H14O5 — CID 54338609

IUPACmethyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(O)c(C=CC(=O)OC)c1
InChIInChI=1S/C14H14O5/c1-18-13(16)7-4-10-3-6-12(15)11(9-10)5-8-14(17)19-2/h3-9,15H,1-2H3
InChIKeyTXHUZTYTUXZPSX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.76
Rot. Bonds4

About methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 54338609) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
PubChem CID54338609
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(O)c(C=CC(=O)OC)c1
InChIInChI=1S/C14H14O5/c1-18-13(16)7-4-10-3-6-12(15)11(9-10)5-8-14(17)19-2/h3-9,15H,1-2H3
InChIKeyTXHUZTYTUXZPSX-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 163008287
methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (CID 54338609) is methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(O)c(C=CC(=O)OC)c1.
What is the InChIKey of methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is TXHUZTYTUXZPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-18-13(16)7-4-10-3-6-12(15)11(9-10)5-8-14(17)19-2/h3-9,15H,1-2H3.
What are the key properties of methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 262.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 54338609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).