4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid

C26H46O8 — CID 54484337

IUPAC4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid
SMILESCCCCCCOC(C(=O)O)(C(C(C)=O)C(=O)O)C(CCCCCC)(CCCCCC)C(=O)O
InChIInChI=1S/C26H46O8/c1-5-8-11-14-17-25(23(30)31,18-15-12-9-6-2)26(24(32)33,21(20(4)27)22(28)29)34-19-16-13-10-7-3/h21H,5-19H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXRFVYCPAYSXCAZ-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.71
Rot. Bonds22

About 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid

4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid (PubChem CID 54484337) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid
PubChem CID54484337
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid
SMILESCCCCCCOC(C(=O)O)(C(C(C)=O)C(=O)O)C(CCCCCC)(CCCCCC)C(=O)O
InChIInChI=1S/C26H46O8/c1-5-8-11-14-17-25(23(30)31,18-15-12-9-6-2)26(24(32)33,21(20(4)27)22(28)29)34-19-16-13-10-7-3/h21H,5-19H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXRFVYCPAYSXCAZ-UHFFFAOYSA-N
XLogP5.71
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
CID 88541403
21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid
CID 88541073
6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid
CID 88541140
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
CID 89400426
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-hexoxy-2-methylpropanoic acid
CID 114989010
2,2-didecoxypropanoic acid
CID 101272673
2-hexoxy-2-octylbutanedioic acid
CID 54422145
2-decoxy-2-ethylbutanoic acid
CID 138578040

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid?
The IUPAC name of 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid (CID 54484337) is 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid?
The canonical SMILES for 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid is CCCCCCOC(C(=O)O)(C(C(C)=O)C(=O)O)C(CCCCCC)(CCCCCC)C(=O)O.
What is the InChIKey of 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid?
The InChIKey is XRFVYCPAYSXCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O8/c1-5-8-11-14-17-25(23(30)31,18-15-12-9-6-2)26(24(32)33,21(20(4)27)22(28)29)34-19-16-13-10-7-3/h21H,5-19H2,1-4H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid?
4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid has a molecular weight of 486.65 g/mol, XLogP of 5.71, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 54484337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).