2-non-3-ynoxybutanoic acid

C13H22O3 — CID 175496294

IUPAC2-non-3-ynoxybutanoic acid
SMILESCCCCCC#CCCOC(CC)C(=O)O
InChIInChI=1S/C13H22O3/c1-3-5-6-7-8-9-10-11-16-12(4-2)13(14)15/h12H,3-7,10-11H2,1-2H3,(H,14,15)
InChIKeyNKTKBAJBOKTVBR-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds8

About 2-non-3-ynoxybutanoic acid

2-non-3-ynoxybutanoic acid (PubChem CID 175496294) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-non-3-ynoxybutanoic acid.

Molecular Properties

Compound Name2-non-3-ynoxybutanoic acid
PubChem CID175496294
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-non-3-ynoxybutanoic acid
SMILESCCCCCC#CCCOC(CC)C(=O)O
InChIInChI=1S/C13H22O3/c1-3-5-6-7-8-9-10-11-16-12(4-2)13(14)15/h12H,3-7,10-11H2,1-2H3,(H,14,15)
InChIKeyNKTKBAJBOKTVBR-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
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-bromobutyl 2-oct-3-ynoxybutanoate
CID 175496509
2-tetradec-6-enoxybutanoic acid
CID 90725661
carbonic acid;tetradec-7-yne
CID 90353944
2-methoxyhexadec-4-ynoic acid
CID 71444531
(2S)-2-(2-chloroethoxy)butanoic acid
CID 97304350
2-decoxydecanoic acid
CID 152638766
carbonic acid;non-3-yne
CID 87169900
2-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 18318696
2-nonadecoxybutanedioic acid
CID 122611322
2-(5-aminopentoxy)butanoic acid
CID 82352847
3-hydroxy-2-propoxypropanoic acid
CID 87915368
dodec-6-ynoic acid
CID 5312609

Frequently Asked Questions

What is the IUPAC name of 2-non-3-ynoxybutanoic acid?
The IUPAC name of 2-non-3-ynoxybutanoic acid (CID 175496294) is 2-non-3-ynoxybutanoic acid.
What is the SMILES notation for 2-non-3-ynoxybutanoic acid?
The canonical SMILES for 2-non-3-ynoxybutanoic acid is CCCCCC#CCCOC(CC)C(=O)O.
What is the InChIKey of 2-non-3-ynoxybutanoic acid?
The InChIKey is NKTKBAJBOKTVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-6-7-8-9-10-11-16-12(4-2)13(14)15/h12H,3-7,10-11H2,1-2H3,(H,14,15).
What are the key properties of 2-non-3-ynoxybutanoic acid?
2-non-3-ynoxybutanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-non-3-ynoxybutanoic acid is sourced from PubChem (CID 175496294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).