4-chloro-3-methylbutan-2-ol

C5H11ClO — CID 13204328

IUPAC4-chloro-3-methylbutan-2-ol
SMILESCC(O)C(C)CCl
InChIInChI=1S/C5H11ClO/c1-4(3-6)5(2)7/h4-5,7H,3H2,1-2H3
InChIKeyMWRJCZVMSIWQRU-UHFFFAOYSA-N
MW122.59 g/mol
LogP1.24
Rot. Bonds2

About 4-chloro-3-methylbutan-2-ol

4-chloro-3-methylbutan-2-ol (PubChem CID 13204328) has the molecular formula C5H11ClO and a molecular weight of 122.59 g/mol. Its IUPAC name is 4-chloro-3-methylbutan-2-ol.

Molecular Properties

Compound Name4-chloro-3-methylbutan-2-ol
PubChem CID13204328
Molecular FormulaC5H11ClO
Molecular Weight122.59 g/mol
Exact Mass122.05
IUPAC Name4-chloro-3-methylbutan-2-ol
SMILESCC(O)C(C)CCl
InChIInChI=1S/C5H11ClO/c1-4(3-6)5(2)7/h4-5,7H,3H2,1-2H3
InChIKeyMWRJCZVMSIWQRU-UHFFFAOYSA-N
XLogP1.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.59
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-trichloro-2-methylpropane
CID 23268512
(2S,3R)-3-methylpentan-2-ol
CID 6993006
1-chloro-2-methylpropane;methanol
CID 88619830
1-chloro-2,3,5-trimethylhexane
CID 130519679
chloroplatinum;propan-2-ol
CID 88713334
4-amino-3-methylbutan-2-ol;methane
CID 158476628
(2R)-3-methylhexan-2-ol
CID 88692749
dichloromethane;methanol;propan-2-ol;hydrate
CID 18377868
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
(2R,3S)-3-amino-1-chlorobutan-2-ol
CID 154700575
(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
1-chloro-2,3,4,4-tetramethylpentane
CID 54014199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylbutan-2-ol?
The IUPAC name of 4-chloro-3-methylbutan-2-ol (CID 13204328) is 4-chloro-3-methylbutan-2-ol.
What is the SMILES notation for 4-chloro-3-methylbutan-2-ol?
The canonical SMILES for 4-chloro-3-methylbutan-2-ol is CC(O)C(C)CCl.
What is the InChIKey of 4-chloro-3-methylbutan-2-ol?
The InChIKey is MWRJCZVMSIWQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO/c1-4(3-6)5(2)7/h4-5,7H,3H2,1-2H3.
What are the key properties of 4-chloro-3-methylbutan-2-ol?
4-chloro-3-methylbutan-2-ol has a molecular weight of 122.59 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylbutan-2-ol is sourced from PubChem (CID 13204328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).