4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid

C17H32O6 — CID 141304635

IUPAC4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
SMILESCCCCOC(CCCCOC(=O)CCC(=O)O)OCCCC
InChIInChI=1S/C17H32O6/c1-3-5-12-22-17(23-13-6-4-2)9-7-8-14-21-16(20)11-10-15(18)19/h17H,3-14H2,1-2H3,(H,18,19)
InChIKeyAYZMRRLUQAXKOY-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.52
Rot. Bonds16

About 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid

4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid (PubChem CID 141304635) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
PubChem CID141304635
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
SMILESCCCCOC(CCCCOC(=O)CCC(=O)O)OCCCC
InChIInChI=1S/C17H32O6/c1-3-5-12-22-17(23-13-6-4-2)9-7-8-14-21-16(20)11-10-15(18)19/h17H,3-14H2,1-2H3,(H,18,19)
InChIKeyAYZMRRLUQAXKOY-UHFFFAOYSA-N
XLogP3.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
butyl 7,7-dibutoxyheptanoate
CID 545414
octyl 6,6-dioctoxyhexanoate
CID 118168748
4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
CID 141304633
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid (CID 141304635) is 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid is CCCCOC(CCCCOC(=O)CCC(=O)O)OCCCC.
What is the InChIKey of 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid?
The InChIKey is AYZMRRLUQAXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-3-5-12-22-17(23-13-6-4-2)9-7-8-14-21-16(20)11-10-15(18)19/h17H,3-14H2,1-2H3,(H,18,19).
What are the key properties of 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid?
4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.52, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid is sourced from PubChem (CID 141304635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).