1-(oxolan-2-yl)butane-2,2-diol

C8H16O3 — CID 141149277

IUPAC1-(oxolan-2-yl)butane-2,2-diol
SMILESCCC(O)(O)CC1CCCO1
InChIInChI=1S/C8H16O3/c1-2-8(9,10)6-7-4-3-5-11-7/h7,9-10H,2-6H2,1H3
InChIKeyHTVZPHYFSGLYKT-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.65
Rot. Bonds3

About 1-(oxolan-2-yl)butane-2,2-diol

1-(oxolan-2-yl)butane-2,2-diol (PubChem CID 141149277) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1-(oxolan-2-yl)butane-2,2-diol.

Molecular Properties

Compound Name1-(oxolan-2-yl)butane-2,2-diol
PubChem CID141149277
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1-(oxolan-2-yl)butane-2,2-diol
SMILESCCC(O)(O)CC1CCCO1
InChIInChI=1S/C8H16O3/c1-2-8(9,10)6-7-4-3-5-11-7/h7,9-10H,2-6H2,1H3
InChIKeyHTVZPHYFSGLYKT-UHFFFAOYSA-N
XLogP0.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(oxolan-2-yl)butane-2,2-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

(2R)-2-ethyloxolane
CID 641529
(2S)-2-(2,2-dimethylpropyl)oxolane
CID 58780523
(2R)-2-(2,2-dimethylpropyl)oxolane
CID 58780469
azane;2-ethyloxolane
CID 174465001
2-ethyl-2-(oxolan-2-ylmethyl)butan-1-amine
CID 62724509
2-(2,2-dimethylpropyl)oxolane;ethane
CID 155737583
2-(3-chloro-2,2-dimethylpropyl)oxolane
CID 66059944
2-[2-(bromomethyl)-2-methylbutyl]oxolane
CID 66050711
2-(2,2-dimethylbutyl)-oxacyclononadecane
CID 173129574
2-methyl-1-(methylamino)-3-(oxolan-2-yl)propan-2-ol
CID 66039601
3-cyclopropyl-1-(oxolan-2-yl)pentan-3-ol
CID 65161613
2-ethyloxolane;trifluoroborane
CID 175114476

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-yl)butane-2,2-diol?
The IUPAC name of 1-(oxolan-2-yl)butane-2,2-diol (CID 141149277) is 1-(oxolan-2-yl)butane-2,2-diol.
What is the SMILES notation for 1-(oxolan-2-yl)butane-2,2-diol?
The canonical SMILES for 1-(oxolan-2-yl)butane-2,2-diol is CCC(O)(O)CC1CCCO1.
What is the InChIKey of 1-(oxolan-2-yl)butane-2,2-diol?
The InChIKey is HTVZPHYFSGLYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-8(9,10)6-7-4-3-5-11-7/h7,9-10H,2-6H2,1H3.
What are the key properties of 1-(oxolan-2-yl)butane-2,2-diol?
1-(oxolan-2-yl)butane-2,2-diol has a molecular weight of 160.21 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-yl)butane-2,2-diol is sourced from PubChem (CID 141149277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).