2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol

C8H14Cl2O3 — CID 70382128

IUPAC2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol
SMILESCC(O)C(O)(CO)CC1CC1(Cl)Cl
InChIInChI=1S/C8H14Cl2O3/c1-5(12)7(13,4-11)2-6-3-8(6,9)10/h5-6,11-13H,2-4H2,1H3
InChIKeyMFAOJBOJMNYUOK-UHFFFAOYSA-N
MW229.10 g/mol
LogP0.67
Rot. Bonds4

About 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol

2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol (PubChem CID 70382128) has the molecular formula C8H14Cl2O3 and a molecular weight of 229.10 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol
PubChem CID70382128
Molecular FormulaC8H14Cl2O3
Molecular Weight229.10 g/mol
Exact Mass228.03
IUPAC Name2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol
SMILESCC(O)C(O)(CO)CC1CC1(Cl)Cl
InChIInChI=1S/C8H14Cl2O3/c1-5(12)7(13,4-11)2-6-3-8(6,9)10/h5-6,11-13H,2-4H2,1H3
InChIKeyMFAOJBOJMNYUOK-UHFFFAOYSA-N
XLogP0.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol 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 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol?
The IUPAC name of 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol (CID 70382128) is 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol?
The canonical SMILES for 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol is CC(O)C(O)(CO)CC1CC1(Cl)Cl.
What is the InChIKey of 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol?
The InChIKey is MFAOJBOJMNYUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O3/c1-5(12)7(13,4-11)2-6-3-8(6,9)10/h5-6,11-13H,2-4H2,1H3.
What are the key properties of 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol?
2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol has a molecular weight of 229.10 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropyl)methyl]butane-1,2,3-triol is sourced from PubChem (CID 70382128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).