2-hydroxy-2-tetradecanoylbutanedioic acid

C18H32O6 — CID 19930694

IUPAC2-hydroxy-2-tetradecanoylbutanedioic acid
SMILESCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)18(24,17(22)23)14-16(20)21/h24H,2-14H2,1H3,(H,20,21)(H,22,23)
InChIKeyGJDSMPFFRFCVMZ-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.55
Rot. Bonds16

About 2-hydroxy-2-tetradecanoylbutanedioic acid

2-hydroxy-2-tetradecanoylbutanedioic acid (PubChem CID 19930694) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-hydroxy-2-tetradecanoylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-tetradecanoylbutanedioic acid
PubChem CID19930694
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name2-hydroxy-2-tetradecanoylbutanedioic acid
SMILESCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)18(24,17(22)23)14-16(20)21/h24H,2-14H2,1H3,(H,20,21)(H,22,23)
InChIKeyGJDSMPFFRFCVMZ-UHFFFAOYSA-N
XLogP3.55
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
3,3-diamino-4-oxononadecanoic acid
CID 118609165
2-amino-2-octanoylbutanedioic acid
CID 154684693
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
(4S)-4-ethyl-4-hydroxyundecane-3,5-dione
CID 97050396
3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
CID 88541516
2-hydroxy-2-icosylbutanedioic acid
CID 18762279

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-tetradecanoylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-tetradecanoylbutanedioic acid (CID 19930694) is 2-hydroxy-2-tetradecanoylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-tetradecanoylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-tetradecanoylbutanedioic acid is CCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-tetradecanoylbutanedioic acid?
The InChIKey is GJDSMPFFRFCVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)18(24,17(22)23)14-16(20)21/h24H,2-14H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-hydroxy-2-tetradecanoylbutanedioic acid?
2-hydroxy-2-tetradecanoylbutanedioic acid has a molecular weight of 344.45 g/mol, XLogP of 3.55, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-tetradecanoylbutanedioic acid is sourced from PubChem (CID 19930694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).