2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid

C12H12O4 — CID 169485688

IUPAC2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C#CCO)c1
InChIInChI=1S/C12H12O4/c1-16-11-5-4-10(8-12(14)15)9(7-11)3-2-6-13/h4-5,7,13H,6,8H2,1H3,(H,14,15)
InChIKeyUOEFWNAUOZJEDB-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.67
Rot. Bonds3

About 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid

2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid (PubChem CID 169485688) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
PubChem CID169485688
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C#CCO)c1
InChIInChI=1S/C12H12O4/c1-16-11-5-4-10(8-12(14)15)9(7-11)3-2-6-13/h4-5,7,13H,6,8H2,1H3,(H,14,15)
InChIKeyUOEFWNAUOZJEDB-UHFFFAOYSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706465
3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706494
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
3-[2-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706556
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
3-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 65323471
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-1,3-thiazol-2-one
CID 65323692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid (CID 169485688) is 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(C#CCO)c1.
What is the InChIKey of 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid?
The InChIKey is UOEFWNAUOZJEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-16-11-5-4-10(8-12(14)15)9(7-11)3-2-6-13/h4-5,7,13H,6,8H2,1H3,(H,14,15).
What are the key properties of 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid?
2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid has a molecular weight of 220.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 169485688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).