1-butoxyprop-2-en-1-ol

C7H14O2 — CID 89084203

IUPAC1-butoxyprop-2-en-1-ol
SMILESC=CC(O)OCCCC
InChIInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
InChIKeyZOKRIENWKSGDGT-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.31
Rot. Bonds5

About 1-butoxyprop-2-en-1-ol

1-butoxyprop-2-en-1-ol (PubChem CID 89084203) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-butoxyprop-2-en-1-ol.

Molecular Properties

Compound Name1-butoxyprop-2-en-1-ol
PubChem CID89084203
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-butoxyprop-2-en-1-ol
SMILESC=CC(O)OCCCC
InChIInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
InChIKeyZOKRIENWKSGDGT-UHFFFAOYSA-N
XLogP1.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxyprop-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 1-butoxyprop-2-en-1-ol?
The IUPAC name of 1-butoxyprop-2-en-1-ol (CID 89084203) is 1-butoxyprop-2-en-1-ol.
What is the SMILES notation for 1-butoxyprop-2-en-1-ol?
The canonical SMILES for 1-butoxyprop-2-en-1-ol is C=CC(O)OCCCC.
What is the InChIKey of 1-butoxyprop-2-en-1-ol?
The InChIKey is ZOKRIENWKSGDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 1-butoxyprop-2-en-1-ol?
1-butoxyprop-2-en-1-ol has a molecular weight of 130.19 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyprop-2-en-1-ol is sourced from PubChem (CID 89084203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).