2-tert-butyl-2-(chloromethyl)propane-1,3-diol

C8H17ClO2 — CID 164779221

IUPAC2-tert-butyl-2-(chloromethyl)propane-1,3-diol
SMILESCC(C)(C)C(CO)(CO)CCl
InChIInChI=1S/C8H17ClO2/c1-7(2,3)8(4-9,5-10)6-11/h10-11H,4-6H2,1-3H3
InChIKeyJBKXMDLRBZBPNJ-UHFFFAOYSA-N
MW180.67 g/mol
LogP1.24
Rot. Bonds3

About 2-tert-butyl-2-(chloromethyl)propane-1,3-diol

2-tert-butyl-2-(chloromethyl)propane-1,3-diol (PubChem CID 164779221) has the molecular formula C8H17ClO2 and a molecular weight of 180.67 g/mol. Its IUPAC name is 2-tert-butyl-2-(chloromethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-tert-butyl-2-(chloromethyl)propane-1,3-diol
PubChem CID164779221
Molecular FormulaC8H17ClO2
Molecular Weight180.67 g/mol
Exact Mass180.09
IUPAC Name2-tert-butyl-2-(chloromethyl)propane-1,3-diol
SMILESCC(C)(C)C(CO)(CO)CCl
InChIInChI=1S/C8H17ClO2/c1-7(2,3)8(4-9,5-10)6-11/h10-11H,4-6H2,1-3H3
InChIKeyJBKXMDLRBZBPNJ-UHFFFAOYSA-N
XLogP1.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.67
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-chloro-2-methylpropane-1,2-diol
CID 10866331
2,2,2-trichloroethanol
CID 8259
1-chloro-2-methylpropan-2-ol;vanadium
CID 158704639
2-(chloromethyl)-2-methylpentan-1-ol
CID 55303877
1-chloro-2,2-dimethylpropane;zinc
CID 87488249
alumane;2,2-dimethylpropan-1-ol
CID 174479314
dichloromethane;2-methylpropan-2-ol
CID 18914702
azane;2,2,2-trichloroethanol
CID 87325391
2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
3,4-dichloro-2,3-dimethylbut-1-ene
CID 15093600
5-chloro-4,4-dimethylpentan-1-ol
CID 139625740
2,2,3,3,4,4-hexamethylpentan-1-ol
CID 59119754

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(chloromethyl)propane-1,3-diol?
The IUPAC name of 2-tert-butyl-2-(chloromethyl)propane-1,3-diol (CID 164779221) is 2-tert-butyl-2-(chloromethyl)propane-1,3-diol.
What is the SMILES notation for 2-tert-butyl-2-(chloromethyl)propane-1,3-diol?
The canonical SMILES for 2-tert-butyl-2-(chloromethyl)propane-1,3-diol is CC(C)(C)C(CO)(CO)CCl.
What is the InChIKey of 2-tert-butyl-2-(chloromethyl)propane-1,3-diol?
The InChIKey is JBKXMDLRBZBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2/c1-7(2,3)8(4-9,5-10)6-11/h10-11H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-2-(chloromethyl)propane-1,3-diol?
2-tert-butyl-2-(chloromethyl)propane-1,3-diol has a molecular weight of 180.67 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(chloromethyl)propane-1,3-diol is sourced from PubChem (CID 164779221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).