2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol

C18H36O3 — CID 162167407

IUPAC2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol
SMILESCC(C)=C(C)C=O.CC(C)=C(C)CO.CC(C)C(C)CO
InChIInChI=1S/C6H14O.C6H12O.C6H10O/c3*1-5(2)6(3)4-7/h5-7H,4H2,1-3H3;7H,4H2,1-3H3;4H,1-3H3
InChIKeyZNHWWZHKYYPTOL-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.15
Rot. Bonds4

About 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol

2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol (PubChem CID 162167407) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol.

Molecular Properties

Compound Name2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol
PubChem CID162167407
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol
SMILESCC(C)=C(C)C=O.CC(C)=C(C)CO.CC(C)C(C)CO
InChIInChI=1S/C6H14O.C6H12O.C6H10O/c3*1-5(2)6(3)4-7/h5-7H,4H2,1-3H3;7H,4H2,1-3H3;4H,1-3H3
InChIKeyZNHWWZHKYYPTOL-UHFFFAOYSA-N
XLogP4.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-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 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol?
The IUPAC name of 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol (CID 162167407) is 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol.
What is the SMILES notation for 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol?
The canonical SMILES for 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol is CC(C)=C(C)C=O.CC(C)=C(C)CO.CC(C)C(C)CO.
What is the InChIKey of 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol?
The InChIKey is ZNHWWZHKYYPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C6H12O.C6H10O/c3*1-5(2)6(3)4-7/h5-7H,4H2,1-3H3;7H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol?
2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol has a molecular weight of 300.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-1-ol;2,3-dimethylbut-2-enal;2,3-dimethylbut-2-en-1-ol is sourced from PubChem (CID 162167407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).