2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid

C32H56O14 — CID 175821252

IUPAC2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.CCC(C)CCCC(C)CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18;1-4-10(2)6-5-7-11(3)8-12(14(19)20)16(23,15(21)22)9-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21);10-12,23H,4-9H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyBVSOLIYRTOXNIB-UHFFFAOYSA-N
MW664.79 g/mol
LogP4.43
Rot. Bonds25

About 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid

2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid (PubChem CID 175821252) has the molecular formula C32H56O14 and a molecular weight of 664.79 g/mol. Its IUPAC name is 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
PubChem CID175821252
Molecular FormulaC32H56O14
Molecular Weight664.79 g/mol
Exact Mass664.37
IUPAC Name2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.CCC(C)CCCC(C)CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18;1-4-10(2)6-5-7-11(3)8-12(14(19)20)16(23,15(21)22)9-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21);10-12,23H,4-9H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyBVSOLIYRTOXNIB-UHFFFAOYSA-N
XLogP4.43
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 54.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 162199838

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid (CID 175821252) is 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid is CC(C)CCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.CCC(C)CCCC(C)CC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
The InChIKey is BVSOLIYRTOXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18;1-4-10(2)6-5-7-11(3)8-12(14(19)20)16(23,15(21)22)9-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21);10-12,23H,4-9H2,1-3H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid has a molecular weight of 664.79 g/mol, XLogP of 4.43, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 175821252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).