5-methoxypent-2-ynoic acid

C6H8O3 — CID 55302740

IUPAC5-methoxypent-2-ynoic acid
SMILESCOCCC#CC(=O)O
InChIInChI=1S/C6H8O3/c1-9-5-3-2-4-6(7)8/h3,5H2,1H3,(H,7,8)
InChIKeyUTDMYHQRURUGAD-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.11
Rot. Bonds2

About 5-methoxypent-2-ynoic acid

5-methoxypent-2-ynoic acid (PubChem CID 55302740) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 5-methoxypent-2-ynoic acid.

Molecular Properties

Compound Name5-methoxypent-2-ynoic acid
PubChem CID55302740
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name5-methoxypent-2-ynoic acid
SMILESCOCCC#CC(=O)O
InChIInChI=1S/C6H8O3/c1-9-5-3-2-4-6(7)8/h3,5H2,1H3,(H,7,8)
InChIKeyUTDMYHQRURUGAD-UHFFFAOYSA-N
XLogP0.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.11
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

10-methoxydec-2-ynoic acid
CID 134919071
1-methoxyhept-3-yne
CID 54126530
4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid
CID 112604298
4-trimethylsilylbut-2-ynoic acid
CID 11105603
10-oxohexadec-2-ynoic acid
CID 123950800
4-(dimethylamino)but-2-ynoic acid lithium hydride
CID 171035063
dimethyl nona-2,7-diynedioate
CID 11858703
disodium;1,2-dimethoxyethane;carbonate
CID 86669059
acetic acid;2-methoxyethyl hypochlorite
CID 174503241
3-methoxypropanoic acid;yttrium
CID 87432975
1,2-dimethoxyethane;ethane
CID 91349162
1,2-dimethoxyethane;samarium
CID 174304250

Frequently Asked Questions

What is the IUPAC name of 5-methoxypent-2-ynoic acid?
The IUPAC name of 5-methoxypent-2-ynoic acid (CID 55302740) is 5-methoxypent-2-ynoic acid.
What is the SMILES notation for 5-methoxypent-2-ynoic acid?
The canonical SMILES for 5-methoxypent-2-ynoic acid is COCCC#CC(=O)O.
What is the InChIKey of 5-methoxypent-2-ynoic acid?
The InChIKey is UTDMYHQRURUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-9-5-3-2-4-6(7)8/h3,5H2,1H3,(H,7,8).
What are the key properties of 5-methoxypent-2-ynoic acid?
5-methoxypent-2-ynoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxypent-2-ynoic acid is sourced from PubChem (CID 55302740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).