2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid

C30H54O8 — CID 121387858

IUPAC2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCCCC(=O)OC(=O)C(CCCCCCCCCCCCCCCC(C)C)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C30H54O8/c1-4-5-17-22-27(33)38-28(34)25(30(37,29(35)36)23-26(31)32)21-19-16-14-12-10-8-6-7-9-11-13-15-18-20-24(2)3/h24-25,37H,4-23H2,1-3H3,(H,31,32)(H,35,36)
InChIKeyHOTBEFQKYLXVRM-UHFFFAOYSA-N
MW542.75 g/mol
LogP7.05
Rot. Bonds25

About 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid

2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid (PubChem CID 121387858) has the molecular formula C30H54O8 and a molecular weight of 542.75 g/mol. Its IUPAC name is 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
PubChem CID121387858
Molecular FormulaC30H54O8
Molecular Weight542.75 g/mol
Exact Mass542.38
IUPAC Name2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCCCC(=O)OC(=O)C(CCCCCCCCCCCCCCCC(C)C)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C30H54O8/c1-4-5-17-22-27(33)38-28(34)25(30(37,29(35)36)23-26(31)32)21-19-16-14-12-10-8-6-7-9-11-13-15-18-20-24(2)3/h24-25,37H,4-23H2,1-3H3,(H,31,32)(H,35,36)
InChIKeyHOTBEFQKYLXVRM-UHFFFAOYSA-N
XLogP7.05
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
dodecanoyl 16-methylheptadecanoate
CID 141056347
2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid
CID 88541271
2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
CID 87449557
3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 10128480
2-octanoyloxypentadecane-1,2,3-tricarboxylic acid
CID 88541383
2-octanoyloxytricosane-1,2,3-tricarboxylic acid
CID 88540982
2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
CID 88541279
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
7-methyloctanoic acid;nonanoic acid
CID 159973040
docosanoic acid;2-methylpentadecane
CID 161174634

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid (CID 121387858) is 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid is CCCCCC(=O)OC(=O)C(CCCCCCCCCCCCCCCC(C)C)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
The InChIKey is HOTBEFQKYLXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O8/c1-4-5-17-22-27(33)38-28(34)25(30(37,29(35)36)23-26(31)32)21-19-16-14-12-10-8-6-7-9-11-13-15-18-20-24(2)3/h24-25,37H,4-23H2,1-3H3,(H,31,32)(H,35,36).
What are the key properties of 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid has a molecular weight of 542.75 g/mol, XLogP of 7.05, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 121387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).