2-propan-2-yloxybut-3-en-1-ol

C7H14O2 — CID 130152542

IUPAC2-propan-2-yloxybut-3-en-1-ol
SMILESC=CC(CO)OC(C)C
InChIInChI=1S/C7H14O2/c1-4-7(5-8)9-6(2)3/h4,6-8H,1,5H2,2-3H3
InChIKeyCDOFDBBNGLTVJU-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.96
Rot. Bonds4

About 2-propan-2-yloxybut-3-en-1-ol

2-propan-2-yloxybut-3-en-1-ol (PubChem CID 130152542) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-propan-2-yloxybut-3-en-1-ol.

Molecular Properties

Compound Name2-propan-2-yloxybut-3-en-1-ol
PubChem CID130152542
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name2-propan-2-yloxybut-3-en-1-ol
SMILESC=CC(CO)OC(C)C
InChIInChI=1S/C7H14O2/c1-4-7(5-8)9-6(2)3/h4,6-8H,1,5H2,2-3H3
InChIKeyCDOFDBBNGLTVJU-UHFFFAOYSA-N
XLogP0.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxybut-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

Related Compounds

(2R)-2-but-3-en-2-yloxybut-3-en-1-ol
CID 86757525
3-propan-2-yloxybut-1-ene
CID 91544086
2-(2-ethenoxy-2-propan-2-yloxyethoxy)propan-1-ol
CID 139914787
ethane-1,2-diol;3-methoxypent-1-ene
CID 90081952
2-propan-2-yloxybut-3-enoic acid
CID 14067221
[(3S)-5-methylhex-1-en-3-yl] carbamate
CID 160680423
(2S)-2-(dimethylamino)but-3-en-1-ol
CID 138983091
(3R)-4-methoxy-3-[(2R)-1-methoxybut-3-en-2-yl]oxybut-1-ene
CID 124562631
propane-1,2-diol;bis(prop-1-ene)
CID 87325568
4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
(2S)-2-ethenyl-4-methylpentan-1-ol
CID 134955687
2-ethenyl-4-methylpentan-1-ol
CID 14272515

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxybut-3-en-1-ol?
The IUPAC name of 2-propan-2-yloxybut-3-en-1-ol (CID 130152542) is 2-propan-2-yloxybut-3-en-1-ol.
What is the SMILES notation for 2-propan-2-yloxybut-3-en-1-ol?
The canonical SMILES for 2-propan-2-yloxybut-3-en-1-ol is C=CC(CO)OC(C)C.
What is the InChIKey of 2-propan-2-yloxybut-3-en-1-ol?
The InChIKey is CDOFDBBNGLTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-7(5-8)9-6(2)3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 2-propan-2-yloxybut-3-en-1-ol?
2-propan-2-yloxybut-3-en-1-ol has a molecular weight of 130.19 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxybut-3-en-1-ol is sourced from PubChem (CID 130152542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).