4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid

C17H28O6 — CID 15003142

IUPAC4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
SMILESCCCCCCC#CC(OCCCC(=O)O)OCCCC(=O)O
InChIInChI=1S/C17H28O6/c1-2-3-4-5-6-7-12-17(22-13-8-10-15(18)19)23-14-9-11-16(20)21/h17H,2-6,8-11,13-14H2,1H3,(H,18,19)(H,20,21)
InChIKeyRAFULFWXVQRVTO-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.05
Rot. Bonds14

About 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid

4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid (PubChem CID 15003142) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
PubChem CID15003142
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
SMILESCCCCCCC#CC(OCCCC(=O)O)OCCCC(=O)O
InChIInChI=1S/C17H28O6/c1-2-3-4-5-6-7-12-17(22-13-8-10-15(18)19)23-14-9-11-16(20)21/h17H,2-6,8-11,13-14H2,1H3,(H,18,19)(H,20,21)
InChIKeyRAFULFWXVQRVTO-UHFFFAOYSA-N
XLogP3.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxyethoxy)pentadec-2-ynoxy]ethanol
CID 15003147
ethyl 9,9-dibutoxynon-7-ynoate
CID 138520163
4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid
CID 88526434
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
4-(1-ethoxypentadec-2-ynoxy)butan-1-ol
CID 15003163
dodec-6-ynoic acid
CID 5312609
nonadeca-10,12-diynoic acid
CID 89160943
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid?
The IUPAC name of 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid (CID 15003142) is 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid.
What is the SMILES notation for 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid?
The canonical SMILES for 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid is CCCCCCC#CC(OCCCC(=O)O)OCCCC(=O)O.
What is the InChIKey of 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid?
The InChIKey is RAFULFWXVQRVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-2-3-4-5-6-7-12-17(22-13-8-10-15(18)19)23-14-9-11-16(20)21/h17H,2-6,8-11,13-14H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid?
4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.05, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid is sourced from PubChem (CID 15003142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).