2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol

C19H36O3 — CID 70923228

IUPAC2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol
SMILESCCOC(O)CCC1C=C(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChIInChI=1S/C19H36O3/c1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h11,13,15-17,20-21H,8-10,12H2,1-7H3
InChIKeyPYHJQINOKPHGMQ-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.14
Rot. Bonds5

About 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol

2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol (PubChem CID 70923228) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol
PubChem CID70923228
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol
SMILESCCOC(O)CCC1C=C(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChIInChI=1S/C19H36O3/c1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h11,13,15-17,20-21H,8-10,12H2,1-7H3
InChIKeyPYHJQINOKPHGMQ-UHFFFAOYSA-N
XLogP4.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-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 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol?
The IUPAC name of 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol (CID 70923228) is 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol is CCOC(O)CCC1C=C(C(C)(C)C)C(O)C(C(C)(C)C)C1.
What is the InChIKey of 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol?
The InChIKey is PYHJQINOKPHGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h11,13,15-17,20-21H,8-10,12H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol?
2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol has a molecular weight of 312.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-ethoxy-3-hydroxypropyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 70923228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).