2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid

C26H48O7 — CID 14228650

IUPAC2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C26H48O7/c1-21(2)15-11-7-5-9-13-17-32-23(27)19-26(31,25(29)30)20-24(28)33-18-14-10-6-8-12-16-22(3)4/h21-22,31H,5-20H2,1-4H3,(H,29,30)
InChIKeyFVIKFIWWWPMPDM-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.66
Rot. Bonds21

About 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid

2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid (PubChem CID 14228650) has the molecular formula C26H48O7 and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
PubChem CID14228650
Molecular FormulaC26H48O7
Molecular Weight472.66 g/mol
Exact Mass472.34
IUPAC Name2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C26H48O7/c1-21(2)15-11-7-5-9-13-17-32-23(27)19-26(31,25(29)30)20-24(28)33-18-14-10-6-8-12-16-22(3)4/h21-22,31H,5-20H2,1-4H3,(H,29,30)
InChIKeyFVIKFIWWWPMPDM-UHFFFAOYSA-N
XLogP5.66
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid (CID 14228650) is 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid is CC(C)CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid?
The InChIKey is FVIKFIWWWPMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O7/c1-21(2)15-11-7-5-9-13-17-32-23(27)19-26(31,25(29)30)20-24(28)33-18-14-10-6-8-12-16-22(3)4/h21-22,31H,5-20H2,1-4H3,(H,29,30).
What are the key properties of 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid?
2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid has a molecular weight of 472.66 g/mol, XLogP of 5.66, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid is sourced from PubChem (CID 14228650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).