tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate

C21H36O3 — CID 57103429

IUPACtert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H36O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-19(22)15-20(23)24-21(5,6)7/h10,12,14,19,22H,8-9,11,13,15H2,1-7H3
InChIKeyQLDZYUIQAQRQND-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.50
Rot. Bonds9

About tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate

tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 57103429) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID57103429
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nametert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H36O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-19(22)15-20(23)24-21(5,6)7/h10,12,14,19,22H,8-9,11,13,15H2,1-7H3
InChIKeyQLDZYUIQAQRQND-UHFFFAOYSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 57103429) is tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate is CC(C)=CCCC(C)=CCCC(C)=CC(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is QLDZYUIQAQRQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-19(22)15-20(23)24-21(5,6)7/h10,12,14,19,22H,8-9,11,13,15H2,1-7H3.
What are the key properties of tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 336.52 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 57103429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).