2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid

C25H44O9 — CID 87449557

IUPAC2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H44O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(28)34-22(23(29)33-2)25(32,24(30)31)19-20(26)27/h22,32H,3-19H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyZCUDAOMNBGKQGL-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.62
Rot. Bonds22

About 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid

2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid (PubChem CID 87449557) has the molecular formula C25H44O9 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
PubChem CID87449557
Molecular FormulaC25H44O9
Molecular Weight488.62 g/mol
Exact Mass488.30
IUPAC Name2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H44O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(28)34-22(23(29)33-2)25(32,24(30)31)19-20(26)27/h22,32H,3-19H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyZCUDAOMNBGKQGL-UHFFFAOYSA-N
XLogP4.62
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate
CID 87449023
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174658303
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid
CID 89266999
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
CID 10208799

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid (CID 87449557) is 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid is CCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid?
The InChIKey is ZCUDAOMNBGKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(28)34-22(23(29)33-2)25(32,24(30)31)19-20(26)27/h22,32H,3-19H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid?
2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid has a molecular weight of 488.62 g/mol, XLogP of 4.62, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid is sourced from PubChem (CID 87449557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).