1-chloro-2-(chloromethyl)butan-2-ol

C5H10Cl2O — CID 10820827

IUPAC1-chloro-2-(chloromethyl)butan-2-ol
SMILESCCC(O)(CCl)CCl
InChIInChI=1S/C5H10Cl2O/c1-2-5(8,3-6)4-7/h8H,2-4H2,1H3
InChIKeyUTHQFCOAGOLLSP-UHFFFAOYSA-N
MW157.04 g/mol
LogP1.61
Rot. Bonds3

About 1-chloro-2-(chloromethyl)butan-2-ol

1-chloro-2-(chloromethyl)butan-2-ol (PubChem CID 10820827) has the molecular formula C5H10Cl2O and a molecular weight of 157.04 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)butan-2-ol.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)butan-2-ol
PubChem CID10820827
Molecular FormulaC5H10Cl2O
Molecular Weight157.04 g/mol
Exact Mass156.01
IUPAC Name1-chloro-2-(chloromethyl)butan-2-ol
SMILESCCC(O)(CCl)CCl
InChIInChI=1S/C5H10Cl2O/c1-2-5(8,3-6)4-7/h8H,2-4H2,1H3
InChIKeyUTHQFCOAGOLLSP-UHFFFAOYSA-N
XLogP1.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.04
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)butan-2-ol?
The IUPAC name of 1-chloro-2-(chloromethyl)butan-2-ol (CID 10820827) is 1-chloro-2-(chloromethyl)butan-2-ol.
What is the SMILES notation for 1-chloro-2-(chloromethyl)butan-2-ol?
The canonical SMILES for 1-chloro-2-(chloromethyl)butan-2-ol is CCC(O)(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)butan-2-ol?
The InChIKey is UTHQFCOAGOLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2O/c1-2-5(8,3-6)4-7/h8H,2-4H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)butan-2-ol?
1-chloro-2-(chloromethyl)butan-2-ol has a molecular weight of 157.04 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)butan-2-ol is sourced from PubChem (CID 10820827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).