4-propan-2-yloxybutane-1,1-diol

C7H16O3 — CID 87074397

IUPAC4-propan-2-yloxybutane-1,1-diol
SMILESCC(C)OCCCC(O)O
InChIInChI=1S/C7H16O3/c1-6(2)10-5-3-4-7(8)9/h6-9H,3-5H2,1-2H3
InChIKeyGZUOVUXMFRXJHU-UHFFFAOYSA-N
MW148.20 g/mol
LogP0.50
Rot. Bonds5

About 4-propan-2-yloxybutane-1,1-diol

4-propan-2-yloxybutane-1,1-diol (PubChem CID 87074397) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 4-propan-2-yloxybutane-1,1-diol.

Molecular Properties

Compound Name4-propan-2-yloxybutane-1,1-diol
PubChem CID87074397
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name4-propan-2-yloxybutane-1,1-diol
SMILESCC(C)OCCCC(O)O
InChIInChI=1S/C7H16O3/c1-6(2)10-5-3-4-7(8)9/h6-9H,3-5H2,1-2H3
InChIKeyGZUOVUXMFRXJHU-UHFFFAOYSA-N
XLogP0.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-propan-2-yloxybutane-1,1-diol 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

1,6-di(propan-2-yloxy)hexane
CID 10899702
1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
CID 157339053
4-(4-propan-2-yloxybutylamino)butan-2-ol
CID 106009786
(1R,4S)-4-methyl-1-(2-methylpropylamino)-7-propan-2-yloxyheptan-1-ol
CID 149384579
6-(1-hydroxypropoxy)hexane-1,1-diol
CID 59547424
1-propan-2-yloxybutane;zirconium
CID 174617524
methane;1-propan-2-yloxybutane
CID 158518476
3-methyl-1-propan-2-yloxybutane;propane-1,2-diol
CID 88620872
1-(17-methyloctadecoxy)ethanol
CID 87458732
1-(4-hydroxypentoxy)pentane-1,4-diol
CID 175142118
4-(4-propan-2-yloxybutoxy)butan-1-ol
CID 19930592
2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
CID 157236499

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxybutane-1,1-diol?
The IUPAC name of 4-propan-2-yloxybutane-1,1-diol (CID 87074397) is 4-propan-2-yloxybutane-1,1-diol.
What is the SMILES notation for 4-propan-2-yloxybutane-1,1-diol?
The canonical SMILES for 4-propan-2-yloxybutane-1,1-diol is CC(C)OCCCC(O)O.
What is the InChIKey of 4-propan-2-yloxybutane-1,1-diol?
The InChIKey is GZUOVUXMFRXJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-6(2)10-5-3-4-7(8)9/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yloxybutane-1,1-diol?
4-propan-2-yloxybutane-1,1-diol has a molecular weight of 148.20 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybutane-1,1-diol is sourced from PubChem (CID 87074397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).