2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid

C14H22O8 — CID 139710247

IUPAC2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
SMILESCC(=O)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H22O8/c1-10(15)6-4-2-3-5-7-22-12(18)9-14(21,13(19)20)8-11(16)17/h21H,2-9H2,1H3,(H,16,17)(H,19,20)
InChIKeyXWSBJQSHMPNTPX-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.75
Rot. Bonds12

About 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid (PubChem CID 139710247) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
PubChem CID139710247
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
SMILESCC(=O)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H22O8/c1-10(15)6-4-2-3-5-7-22-12(18)9-14(21,13(19)20)8-11(16)17/h21H,2-9H2,1H3,(H,16,17)(H,19,20)
InChIKeyXWSBJQSHMPNTPX-UHFFFAOYSA-N
XLogP0.75
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 162199838
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 141246205

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid (CID 139710247) is 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid is CC(=O)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid?
The InChIKey is XWSBJQSHMPNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-10(15)6-4-2-3-5-7-22-12(18)9-14(21,13(19)20)8-11(16)17/h21H,2-9H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid has a molecular weight of 318.32 g/mol, XLogP of 0.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid is sourced from PubChem (CID 139710247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).