6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid

C18H34O6 — CID 175168509

IUPAC6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid
SMILESCCCCOC(CCC)(OCCCC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C18H34O6/c1-4-7-14-22-18(13-6-3,23-15-8-5-2)24-17(21)12-10-9-11-16(19)20/h4-15H2,1-3H3,(H,19,20)
InChIKeyMOUUZUMWRFDOGP-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.26
Rot. Bonds16

About 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid

6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid (PubChem CID 175168509) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid
PubChem CID175168509
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid
SMILESCCCCOC(CCC)(OCCCC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C18H34O6/c1-4-7-14-22-18(13-6-3,23-15-8-5-2)24-17(21)12-10-9-11-16(19)20/h4-15H2,1-3H3,(H,19,20)
InChIKeyMOUUZUMWRFDOGP-UHFFFAOYSA-N
XLogP4.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.26
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

6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid
CID 21297023
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid
CID 87209999
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid (CID 175168509) is 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid is CCCCOC(CCC)(OCCCC)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid?
The InChIKey is MOUUZUMWRFDOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-4-7-14-22-18(13-6-3,23-15-8-5-2)24-17(21)12-10-9-11-16(19)20/h4-15H2,1-3H3,(H,19,20).
What are the key properties of 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid?
6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid has a molecular weight of 346.46 g/mol, XLogP of 4.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid is sourced from PubChem (CID 175168509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).