2,3-dimethylbut-3-en-1-ol

C6H12O — CID 12603472

IUPAC2,3-dimethylbut-3-en-1-ol
SMILESC=C(C)C(C)CO
InChIInChI=1S/C6H12O/c1-5(2)6(3)4-7/h6-7H,1,4H2,2-3H3
InChIKeyOSUIFWPTEFZCMB-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.19
Rot. Bonds2

About 2,3-dimethylbut-3-en-1-ol

2,3-dimethylbut-3-en-1-ol (PubChem CID 12603472) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 2,3-dimethylbut-3-en-1-ol.

Molecular Properties

Compound Name2,3-dimethylbut-3-en-1-ol
PubChem CID12603472
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name2,3-dimethylbut-3-en-1-ol
SMILESC=C(C)C(C)CO
InChIInChI=1S/C6H12O/c1-5(2)6(3)4-7/h6-7H,1,4H2,2-3H3
InChIKeyOSUIFWPTEFZCMB-UHFFFAOYSA-N
XLogP1.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbut-3-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-dimethylbut-3-en-1-ol?
The IUPAC name of 2,3-dimethylbut-3-en-1-ol (CID 12603472) is 2,3-dimethylbut-3-en-1-ol.
What is the SMILES notation for 2,3-dimethylbut-3-en-1-ol?
The canonical SMILES for 2,3-dimethylbut-3-en-1-ol is C=C(C)C(C)CO.
What is the InChIKey of 2,3-dimethylbut-3-en-1-ol?
The InChIKey is OSUIFWPTEFZCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-5(2)6(3)4-7/h6-7H,1,4H2,2-3H3.
What are the key properties of 2,3-dimethylbut-3-en-1-ol?
2,3-dimethylbut-3-en-1-ol has a molecular weight of 100.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-3-en-1-ol is sourced from PubChem (CID 12603472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).