5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid

C18H34O6 — CID 141248438

IUPAC5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
SMILESCCCCOC(CCCCOC(=O)CCCC(=O)O)OCCCC
InChIInChI=1S/C18H34O6/c1-3-5-13-23-18(24-14-6-4-2)12-7-8-15-22-17(21)11-9-10-16(19)20/h18H,3-15H2,1-2H3,(H,19,20)
InChIKeyNJGKEEVHEXNYMH-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.91
Rot. Bonds17

About 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid

5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid (PubChem CID 141248438) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
PubChem CID141248438
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
SMILESCCCCOC(CCCCOC(=O)CCCC(=O)O)OCCCC
InChIInChI=1S/C18H34O6/c1-3-5-13-23-18(24-14-6-4-2)12-7-8-15-22-17(21)11-9-10-16(19)20/h18H,3-15H2,1-2H3,(H,19,20)
InChIKeyNJGKEEVHEXNYMH-UHFFFAOYSA-N
XLogP3.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.91
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

4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
CID 141304635
butyl 7,7-dibutoxyheptanoate
CID 545414
octyl 6,6-dioctoxyhexanoate
CID 118168748
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
5-decoxy-5-oxopentanoic acid
CID 53431398
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
decanedioic acid;dibutyl hexanedioate
CID 126582409
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
17-tetradecanoyloxyheptadecanoic acid
CID 170564356

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid (CID 141248438) is 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid is CCCCOC(CCCCOC(=O)CCCC(=O)O)OCCCC.
What is the InChIKey of 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid?
The InChIKey is NJGKEEVHEXNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-3-5-13-23-18(24-14-6-4-2)12-7-8-15-22-17(21)11-9-10-16(19)20/h18H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid?
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid has a molecular weight of 346.46 g/mol, XLogP of 3.91, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid is sourced from PubChem (CID 141248438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).