1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol

C12H24O3 — CID 71363527

IUPAC1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol
SMILESC=C(C)CCOCC(O)COCCCC
InChIInChI=1S/C12H24O3/c1-4-5-7-14-9-12(13)10-15-8-6-11(2)3/h12-13H,2,4-10H2,1,3H3
InChIKeyVFIZXNHBEQCJSH-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.15
Rot. Bonds10

About 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol

1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol (PubChem CID 71363527) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol
PubChem CID71363527
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol
SMILESC=C(C)CCOCC(O)COCCCC
InChIInChI=1S/C12H24O3/c1-4-5-7-14-9-12(13)10-15-8-6-11(2)3/h12-13H,2,4-10H2,1,3H3
InChIKeyVFIZXNHBEQCJSH-UHFFFAOYSA-N
XLogP2.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-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-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol?
The IUPAC name of 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol (CID 71363527) is 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol is C=C(C)CCOCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol?
The InChIKey is VFIZXNHBEQCJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-5-7-14-9-12(13)10-15-8-6-11(2)3/h12-13H,2,4-10H2,1,3H3.
What are the key properties of 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol?
1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol has a molecular weight of 216.32 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(3-methylbut-3-enoxy)propan-2-ol is sourced from PubChem (CID 71363527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).