3-propan-2-yloxybut-1-ene

C7H14O — CID 91544086

IUPAC3-propan-2-yloxybut-1-ene
SMILESC=CC(C)OC(C)C
InChIInChI=1S/C7H14O/c1-5-7(4)8-6(2)3/h5-7H,1H2,2-4H3
InChIKeyKCDGEMLXZGFHBO-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.99
Rot. Bonds3

About 3-propan-2-yloxybut-1-ene

3-propan-2-yloxybut-1-ene (PubChem CID 91544086) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 3-propan-2-yloxybut-1-ene.

Molecular Properties

Compound Name3-propan-2-yloxybut-1-ene
PubChem CID91544086
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name3-propan-2-yloxybut-1-ene
SMILESC=CC(C)OC(C)C
InChIInChI=1S/C7H14O/c1-5-7(4)8-6(2)3/h5-7H,1H2,2-4H3
InChIKeyKCDGEMLXZGFHBO-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-propan-2-yloxybut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-but-3-en-2-yloxybut-3-en-1-ol
CID 86757525
but-3-en-2-yloxy(dihydroxy)silane
CID 173075056
2-propan-2-yloxybut-3-en-1-ol
CID 130152542
4-but-3-en-2-yloxy-2,6,8-trimethylnonane
CID 169038465
ethane;ethene;3-methylbut-1-ene
CID 145381296
2-propan-2-yloxybut-3-enoic acid
CID 14067221
17-but-3-en-2-yloxytetratriacontane
CID 123670931
[(2R)-but-3-en-2-yl] acetate
CID 11378468
1-but-3-en-2-yloxy-N-propan-2-yloxymethanamine
CID 163800021
[but-3-en-2-yloxy(hydroperoxy)methyl]benzene
CID 10535811
3-(2-fluoroethoxy)but-1-ene
CID 147901946
1-but-3-en-2-yloxy-3-methylbutane
CID 87270981

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxybut-1-ene?
The IUPAC name of 3-propan-2-yloxybut-1-ene (CID 91544086) is 3-propan-2-yloxybut-1-ene.
What is the SMILES notation for 3-propan-2-yloxybut-1-ene?
The canonical SMILES for 3-propan-2-yloxybut-1-ene is C=CC(C)OC(C)C.
What is the InChIKey of 3-propan-2-yloxybut-1-ene?
The InChIKey is KCDGEMLXZGFHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-5-7(4)8-6(2)3/h5-7H,1H2,2-4H3.
What are the key properties of 3-propan-2-yloxybut-1-ene?
3-propan-2-yloxybut-1-ene has a molecular weight of 114.19 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxybut-1-ene is sourced from PubChem (CID 91544086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).