4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid

C20H38O5 — CID 23501951

IUPAC4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCC(CCCC)(CCCC)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C20H38O5/c1-4-7-10-11-12-15-20(13-8-5-2,14-9-6-3)25-19(24)17(21)16-18(22)23/h17,21H,4-16H2,1-3H3,(H,22,23)
InChIKeyHCLVXVIAGDXHTL-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.84
Rot. Bonds16

About 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid

4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid (PubChem CID 23501951) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid
PubChem CID23501951
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCC(CCCC)(CCCC)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C20H38O5/c1-4-7-10-11-12-15-20(13-8-5-2,14-9-6-3)25-19(24)17(21)16-18(22)23/h17,21H,4-16H2,1-3H3,(H,22,23)
InChIKeyHCLVXVIAGDXHTL-UHFFFAOYSA-N
XLogP4.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diisostearyl Malate
CID 80276
Tricaprylyl Citrate
CID 9828350
Triisocetyl Citrate
CID 9876029
Trioctyldodecyl Citrate
CID 20643440
Triisostearyl Citrate
CID 25263528
Bis(2-ethylhexyl) malate
CID 92070
Dioctyldodecyl Malate
CID 71381020
Trihexyldecyl Citrate
CID 91864449
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triisodecyl ester
CID 23434422
Tri(octan-2-yl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 140598512
1,4-Bis[5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl] 2-hydroxybutanedioate
CID 88812441
Dioctadecyl malate
CID 3023603

Frequently Asked Questions

What is the IUPAC name of 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid (CID 23501951) is 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid is CCCCCCCC(CCCC)(CCCC)OC(=O)C(O)CC(=O)O.
What is the InChIKey of 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid?
The InChIKey is HCLVXVIAGDXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-4-7-10-11-12-15-20(13-8-5-2,14-9-6-3)25-19(24)17(21)16-18(22)23/h17,21H,4-16H2,1-3H3,(H,22,23).
What are the key properties of 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid?
4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid has a molecular weight of 358.52 g/mol, XLogP of 4.84, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 23501951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).