2-ethyl-2-hydroxy-3-tridecylbutanedioic acid

C19H36O5 — CID 151671490

IUPAC2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(O)(CC)C(=O)O
InChIInChI=1S/C19H36O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17(20)21)19(24,4-2)18(22)23/h16,24H,3-15H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyQYQNCQHOSNKXPG-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.61
Rot. Bonds16

About 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid

2-ethyl-2-hydroxy-3-tridecylbutanedioic acid (PubChem CID 151671490) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
PubChem CID151671490
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(O)(CC)C(=O)O
InChIInChI=1S/C19H36O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17(20)21)19(24,4-2)18(22)23/h16,24H,3-15H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyQYQNCQHOSNKXPG-UHFFFAOYSA-N
XLogP4.61
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid
CID 23501955
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid?
The IUPAC name of 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid (CID 151671490) is 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid.
What is the SMILES notation for 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid?
The canonical SMILES for 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid is CCCCCCCCCCCCCC(C(=O)O)C(O)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid?
The InChIKey is QYQNCQHOSNKXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17(20)21)19(24,4-2)18(22)23/h16,24H,3-15H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid?
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid has a molecular weight of 344.49 g/mol, XLogP of 4.61, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-3-tridecylbutanedioic acid is sourced from PubChem (CID 151671490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).