2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid

C44H84O7 — CID 121437405

IUPAC2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C44H84O7/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-28-31-34-37-43(35-32-29-15-12-9-6-3,36-33-30-27-25-17-14-11-8-5-2)51-41(47)39-44(50,42(48)49)38-40(45)46/h50H,4-39H2,1-3H3,(H,45,46)(H,48,49)
InChIKeyIHHLWFSDHCNEEQ-UHFFFAOYSA-N
MW725.15 g/mol
LogP13.27
Rot. Bonds40

About 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid (PubChem CID 121437405) has the molecular formula C44H84O7 and a molecular weight of 725.15 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
PubChem CID121437405
Molecular FormulaC44H84O7
Molecular Weight725.15 g/mol
Exact Mass724.62
IUPAC Name2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C44H84O7/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-28-31-34-37-43(35-32-29-15-12-9-6-3,36-33-30-27-25-17-14-11-8-5-2)51-41(47)39-44(50,42(48)49)38-40(45)46/h50H,4-39H2,1-3H3,(H,45,46)(H,48,49)
InChIKeyIHHLWFSDHCNEEQ-UHFFFAOYSA-N
XLogP13.27
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.15
LogP ≤ 513.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
CID 173247388
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid (CID 121437405) is 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid?
The InChIKey is IHHLWFSDHCNEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84O7/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-28-31-34-37-43(35-32-29-15-12-9-6-3,36-33-30-27-25-17-14-11-8-5-2)51-41(47)39-44(50,42(48)49)38-40(45)46/h50H,4-39H2,1-3H3,(H,45,46)(H,48,49).
What are the key properties of 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid has a molecular weight of 725.15 g/mol, XLogP of 13.27, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 121437405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).