10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid

C26H50O4 — CID 53447036

IUPAC10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
SMILESCCCCCCCC(CCCC)(CCCC)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C26H50O4/c1-4-7-10-15-18-23-26(21-8-5-2,22-9-6-3)30-25(29)20-17-14-12-11-13-16-19-24(27)28/h4-23H2,1-3H3,(H,27,28)
InChIKeyMLHLQGKTTRIULD-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.21
Rot. Bonds22

About 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid

10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid (PubChem CID 53447036) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
PubChem CID53447036
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
SMILESCCCCCCCC(CCCC)(CCCC)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C26H50O4/c1-4-7-10-15-18-23-26(21-8-5-2,22-9-6-3)30-25(29)20-17-14-12-11-13-16-19-24(27)28/h4-23H2,1-3H3,(H,27,28)
InChIKeyMLHLQGKTTRIULD-UHFFFAOYSA-N
XLogP8.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
3-ethyloctan-3-yl hexadecanoate
CID 141194185
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
CID 54065647
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
CID 121437405
9-decanoyloxy-9-oxononanoic acid
CID 170637743

Frequently Asked Questions

What is the IUPAC name of 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid?
The IUPAC name of 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid (CID 53447036) is 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid.
What is the SMILES notation for 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid?
The canonical SMILES for 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid is CCCCCCCC(CCCC)(CCCC)OC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid?
The InChIKey is MLHLQGKTTRIULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-10-15-18-23-26(21-8-5-2,22-9-6-3)30-25(29)20-17-14-12-11-13-16-19-24(27)28/h4-23H2,1-3H3,(H,27,28).
What are the key properties of 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid?
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid has a molecular weight of 426.68 g/mol, XLogP of 8.21, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid is sourced from PubChem (CID 53447036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).