5-(3-methoxy-4-methylphenyl)pent-4-enoic acid

C13H16O3 — CID 54082412

IUPAC5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
SMILESCOc1cc(C=CCCC(=O)O)ccc1C
InChIInChI=1S/C13H16O3/c1-10-7-8-11(9-12(10)16-2)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15)
InChIKeyMOALLFLXGLGODR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.88
Rot. Bonds5

About 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid

5-(3-methoxy-4-methylphenyl)pent-4-enoic acid (PubChem CID 54082412) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
PubChem CID54082412
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
SMILESCOc1cc(C=CCCC(=O)O)ccc1C
InChIInChI=1S/C13H16O3/c1-10-7-8-11(9-12(10)16-2)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15)
InChIKeyMOALLFLXGLGODR-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
CID 171372515
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid?
The IUPAC name of 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid (CID 54082412) is 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid.
What is the SMILES notation for 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid?
The canonical SMILES for 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid is COc1cc(C=CCCC(=O)O)ccc1C.
What is the InChIKey of 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid?
The InChIKey is MOALLFLXGLGODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-7-8-11(9-12(10)16-2)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15).
What are the key properties of 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid?
5-(3-methoxy-4-methylphenyl)pent-4-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-methylphenyl)pent-4-enoic acid is sourced from PubChem (CID 54082412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).