2-(4-pent-3-ynoxyphenyl)acetic acid

C13H14O3 — CID 104804047

IUPAC2-(4-pent-3-ynoxyphenyl)acetic acid
SMILESCC#CCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15/h5-8H,4,9-10H2,1H3,(H,14,15)
InChIKeyVTWZPSCYHCLWPG-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.11
Rot. Bonds5

About 2-(4-pent-3-ynoxyphenyl)acetic acid

2-(4-pent-3-ynoxyphenyl)acetic acid (PubChem CID 104804047) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(4-pent-3-ynoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-pent-3-ynoxyphenyl)acetic acid
PubChem CID104804047
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(4-pent-3-ynoxyphenyl)acetic acid
SMILESCC#CCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15/h5-8H,4,9-10H2,1H3,(H,14,15)
InChIKeyVTWZPSCYHCLWPG-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pent-3-ynoxyphenyl)butan-2-one
CID 104743737
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid
CID 62325818
1-phenoxyoct-6-yn-3-one
CID 104803011
2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid
CID 43310268
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
(1S)-1-(4-pent-3-ynoxyphenyl)ethanamine
CID 104805177

Frequently Asked Questions

What is the IUPAC name of 2-(4-pent-3-ynoxyphenyl)acetic acid?
The IUPAC name of 2-(4-pent-3-ynoxyphenyl)acetic acid (CID 104804047) is 2-(4-pent-3-ynoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-pent-3-ynoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-pent-3-ynoxyphenyl)acetic acid is CC#CCCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-pent-3-ynoxyphenyl)acetic acid?
The InChIKey is VTWZPSCYHCLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15/h5-8H,4,9-10H2,1H3,(H,14,15).
What are the key properties of 2-(4-pent-3-ynoxyphenyl)acetic acid?
2-(4-pent-3-ynoxyphenyl)acetic acid has a molecular weight of 218.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pent-3-ynoxyphenyl)acetic acid is sourced from PubChem (CID 104804047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).