tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate

C21H38O5 — CID 50993090

IUPACtert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate
SMILESCCCCCC/C=C(\COC1CCCCO1)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O5/c1-5-6-7-8-9-12-17(16-25-20-13-10-11-14-24-20)18(22)15-19(23)26-21(2,3)4/h12,18,20,22H,5-11,13-16H2,1-4H3/b17-12+
InChIKeyARRMXGSXUFXGFE-SFQUDFHCSA-N
MW370.53 g/mol
LogP4.52
Rot. Bonds11

About tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate

tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate (PubChem CID 50993090) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate
PubChem CID50993090
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Nametert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate
SMILESCCCCCC/C=C(\COC1CCCCO1)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O5/c1-5-6-7-8-9-12-17(16-25-20-13-10-11-14-24-20)18(22)15-19(23)26-21(2,3)4/h12,18,20,22H,5-11,13-16H2,1-4H3/b17-12+
InChIKeyARRMXGSXUFXGFE-SFQUDFHCSA-N
XLogP4.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate 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 (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate?
The IUPAC name of tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate (CID 50993090) is tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate?
The canonical SMILES for tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate is CCCCCC/C=C(\COC1CCCCO1)C(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate?
The InChIKey is ARRMXGSXUFXGFE-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H38O5/c1-5-6-7-8-9-12-17(16-25-20-13-10-11-14-24-20)18(22)15-19(23)26-21(2,3)4/h12,18,20,22H,5-11,13-16H2,1-4H3/b17-12+.
What are the key properties of tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate?
tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate has a molecular weight of 370.53 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate is sourced from PubChem (CID 50993090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).