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

C29H52O8 — CID 121387962

IUPAC2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)OC(=O)CCCCC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H52O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-24(29(36,28(34)35)23-25(30)31)27(33)37-26(32)22-19-6-4-2/h24,36H,3-23H2,1-2H3,(H,30,31)(H,34,35)
InChIKeyQNJNDHLAZMACRU-UHFFFAOYSA-N
MW528.73 g/mol
LogP6.80
Rot. Bonds25

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

2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid (PubChem CID 121387962) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
PubChem CID121387962
Molecular FormulaC29H52O8
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)OC(=O)CCCCC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H52O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-24(29(36,28(34)35)23-25(30)31)27(33)37-26(32)22-19-6-4-2/h24,36H,3-23H2,1-2H3,(H,30,31)(H,34,35)
InChIKeyQNJNDHLAZMACRU-UHFFFAOYSA-N
XLogP6.80
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.80
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-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796
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
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
heptanoyl 2-octyldodecanoate
CID 135235632
tetradecanoyl 2-hexyldecanoate
CID 175257900
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid (CID 121387962) is 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCCCC(C(=O)OC(=O)CCCCC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
The InChIKey is QNJNDHLAZMACRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-24(29(36,28(34)35)23-25(30)31)27(33)37-26(32)22-19-6-4-2/h24,36H,3-23H2,1-2H3,(H,30,31)(H,34,35).
What are the key properties of 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid?
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid has a molecular weight of 528.73 g/mol, XLogP of 6.80, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 121387962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).