4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid

C14H24O8 — CID 59035262

IUPAC4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
SMILESO=COCCCOCOCCCCC(=O)OCCCC(=O)O
InChIInChI=1S/C14H24O8/c15-11-19-8-4-9-21-12-20-7-2-1-6-14(18)22-10-3-5-13(16)17/h11H,1-10,12H2,(H,16,17)
InChIKeyLGCYXOQTSFPYPD-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.12
Rot. Bonds16

About 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid

4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid (PubChem CID 59035262) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
PubChem CID59035262
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
SMILESO=COCCCOCOCCCCC(=O)OCCCC(=O)O
InChIInChI=1S/C14H24O8/c15-11-19-8-4-9-21-12-20-7-2-1-6-14(18)22-10-3-5-13(16)17/h11H,1-10,12H2,(H,16,17)
InChIKeyLGCYXOQTSFPYPD-UHFFFAOYSA-N
XLogP1.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-formyloxyoctanoic acid
CID 123773402
6-formyloxyhexanoic acid
CID 15269375
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid
CID 59663978
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
butyl 6-formyloxyhexanoate
CID 57230567
8-(4-ethenoxybutoxy)-8-oxooctanoic acid
CID 175367691
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
CID 87459786
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
6-(hexoxymethoxy)-6-oxohexanoic acid
CID 174474614

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid?
The IUPAC name of 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid (CID 59035262) is 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid.
What is the SMILES notation for 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid?
The canonical SMILES for 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid is O=COCCCOCOCCCCC(=O)OCCCC(=O)O.
What is the InChIKey of 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid?
The InChIKey is LGCYXOQTSFPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O8/c15-11-19-8-4-9-21-12-20-7-2-1-6-14(18)22-10-3-5-13(16)17/h11H,1-10,12H2,(H,16,17).
What are the key properties of 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid?
4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.12, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid is sourced from PubChem (CID 59035262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).