3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid

C16H22O4 — CID 76908991

IUPAC3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
SMILESCCCCCOCc1cc(C=CC(=O)O)ccc1OC
InChIInChI=1S/C16H22O4/c1-3-4-5-10-20-12-14-11-13(7-9-16(17)18)6-8-15(14)19-2/h6-9,11H,3-5,10,12H2,1-2H3,(H,17,18)
InChIKeyWKHLIZDAVURYPT-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.50
Rot. Bonds9

About 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid

3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 76908991) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
PubChem CID76908991
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
SMILESCCCCCOCc1cc(C=CC(=O)O)ccc1OC
InChIInChI=1S/C16H22O4/c1-3-4-5-10-20-12-14-11-13(7-9-16(17)18)6-8-15(14)19-2/h6-9,11H,3-5,10,12H2,1-2H3,(H,17,18)
InChIKeyWKHLIZDAVURYPT-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid (CID 76908991) is 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid is CCCCCOCc1cc(C=CC(=O)O)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is WKHLIZDAVURYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-10-20-12-14-11-13(7-9-16(17)18)6-8-15(14)19-2/h6-9,11H,3-5,10,12H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).