5-tert-butyloxepan-2-ol

C10H20O2 — CID 545294

IUPAC5-tert-butyloxepan-2-ol
SMILESCC(C)(C)C1CCOC(O)CC1
InChIInChI=1S/C10H20O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8-9,11H,4-7H2,1-3H3
InChIKeyUNCCEGGLLINPEL-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.17
Rot. Bonds

About 5-tert-butyloxepan-2-ol

5-tert-butyloxepan-2-ol (PubChem CID 545294) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-tert-butyloxepan-2-ol.

Molecular Properties

Compound Name5-tert-butyloxepan-2-ol
PubChem CID545294
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name5-tert-butyloxepan-2-ol
SMILESCC(C)(C)C1CCOC(O)CC1
InChIInChI=1S/C10H20O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8-9,11H,4-7H2,1-3H3
InChIKeyUNCCEGGLLINPEL-UHFFFAOYSA-N
XLogP2.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyloxepan-2-ol 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 5-tert-butyloxepan-2-ol?
The IUPAC name of 5-tert-butyloxepan-2-ol (CID 545294) is 5-tert-butyloxepan-2-ol.
What is the SMILES notation for 5-tert-butyloxepan-2-ol?
The canonical SMILES for 5-tert-butyloxepan-2-ol is CC(C)(C)C1CCOC(O)CC1.
What is the InChIKey of 5-tert-butyloxepan-2-ol?
The InChIKey is UNCCEGGLLINPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyloxepan-2-ol?
5-tert-butyloxepan-2-ol has a molecular weight of 172.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyloxepan-2-ol is sourced from PubChem (CID 545294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).