2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid

C22H40O10 — CID 170160343

IUPAC2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCC(CCCCCC)C(=O)O.O=C(O)CC(O)(CC(=O)OO)C(=O)O
InChIInChI=1S/C16H32O2.C6H8O8/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;7-3(8)1-6(12,5(10)11)2-4(9)14-13/h15H,3-14H2,1-2H3,(H,17,18);12-13H,1-2H2,(H,7,8)(H,10,11)
InChIKeyWPPOJWIJIDWGAJ-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.09
Rot. Bonds18

About 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid

2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid (PubChem CID 170160343) has the molecular formula C22H40O10 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
PubChem CID170160343
Molecular FormulaC22H40O10
Molecular Weight464.55 g/mol
Exact Mass464.26
IUPAC Name2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCC(CCCCCC)C(=O)O.O=C(O)CC(O)(CC(=O)OO)C(=O)O
InChIInChI=1S/C16H32O2.C6H8O8/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;7-3(8)1-6(12,5(10)11)2-4(9)14-13/h15H,3-14H2,1-2H3,(H,17,18);12-13H,1-2H2,(H,7,8)(H,10,11)
InChIKeyWPPOJWIJIDWGAJ-UHFFFAOYSA-N
XLogP4.09
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
potassium;hydride;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173087123
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid (CID 170160343) is 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid is CCCCCCCCC(CCCCCC)C(=O)O.O=C(O)CC(O)(CC(=O)OO)C(=O)O.
What is the InChIKey of 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The InChIKey is WPPOJWIJIDWGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C6H8O8/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;7-3(8)1-6(12,5(10)11)2-4(9)14-13/h15H,3-14H2,1-2H3,(H,17,18);12-13H,1-2H2,(H,7,8)(H,10,11).
What are the key properties of 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid has a molecular weight of 464.55 g/mol, XLogP of 4.09, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 170160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).