2-hexadecyl-2,3-dihydroxybutanedioic acid

C20H38O6 — CID 139894675

IUPAC2-hexadecyl-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C20H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26,19(24)25)17(21)18(22)23/h17,21,26H,2-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyNMXVRORTNUEPAW-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.12
Rot. Bonds18

About 2-hexadecyl-2,3-dihydroxybutanedioic acid

2-hexadecyl-2,3-dihydroxybutanedioic acid (PubChem CID 139894675) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-hexadecyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-hexadecyl-2,3-dihydroxybutanedioic acid
PubChem CID139894675
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name2-hexadecyl-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C20H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26,19(24)25)17(21)18(22)23/h17,21,26H,2-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyNMXVRORTNUEPAW-UHFFFAOYSA-N
XLogP4.12
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-hexadecyl-2,3-dihydroxybutanedioic acid (CID 139894675) is 2-hexadecyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-hexadecyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-hexadecyl-2,3-dihydroxybutanedioic acid is CCCCCCCCCCCCCCCCC(O)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-hexadecyl-2,3-dihydroxybutanedioic acid?
The InChIKey is NMXVRORTNUEPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26,19(24)25)17(21)18(22)23/h17,21,26H,2-16H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-hexadecyl-2,3-dihydroxybutanedioic acid?
2-hexadecyl-2,3-dihydroxybutanedioic acid has a molecular weight of 374.52 g/mol, XLogP of 4.12, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 139894675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).