1-chloro-3-methylpentan-3-ol

C6H13ClO — CID 537896

IUPAC1-chloro-3-methylpentan-3-ol
SMILESCCC(C)(O)CCCl
InChIInChI=1S/C6H13ClO/c1-3-6(2,8)4-5-7/h8H,3-5H2,1-2H3
InChIKeyIPPWCUJAYBWKFJ-UHFFFAOYSA-N
MW136.62 g/mol
LogP1.78
Rot. Bonds3

About 1-chloro-3-methylpentan-3-ol

1-chloro-3-methylpentan-3-ol (PubChem CID 537896) has the molecular formula C6H13ClO and a molecular weight of 136.62 g/mol. Its IUPAC name is 1-chloro-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-chloro-3-methylpentan-3-ol
PubChem CID537896
Molecular FormulaC6H13ClO
Molecular Weight136.62 g/mol
Exact Mass136.07
IUPAC Name1-chloro-3-methylpentan-3-ol
SMILESCCC(C)(O)CCCl
InChIInChI=1S/C6H13ClO/c1-3-6(2,8)4-5-7/h8H,3-5H2,1-2H3
InChIKeyIPPWCUJAYBWKFJ-UHFFFAOYSA-N
XLogP1.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.62
LogP ≤ 51.78
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

4-Chloro-2-methylbutan-2-ol
CID 547765
3-Chloro-2-methylbutan-2-ol
CID 21572590
1-Chloro-2-methyl-2-butanol
CID 12794301
5-Chloro-2-methylpentan-2-ol
CID 547768
(3R)-3-Chloro-2-methyl-2-butanol
CID 96563030
1-Chloro-2-chloromethyl-butan-2-ol
CID 10820827
4-Chloro-2-methylpentan-2-ol
CID 18921136
1-Chloro-3-ethyl-1,2,2-trifluoropentan-3-ol
CID 85687789
1-Chloro-1,2,2-trifluoro-3-methylpentan-3-ol
CID 129920990
(2S)-1-chloro-2-methylpentan-2-ol
CID 13204310
1-(2-Chloroethyl)cyclopropan-1-ol
CID 11550007
1-Chloro-2-methylpentan-2-ol
CID 13204309

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylpentan-3-ol?
The IUPAC name of 1-chloro-3-methylpentan-3-ol (CID 537896) is 1-chloro-3-methylpentan-3-ol.
What is the SMILES notation for 1-chloro-3-methylpentan-3-ol?
The canonical SMILES for 1-chloro-3-methylpentan-3-ol is CCC(C)(O)CCCl.
What is the InChIKey of 1-chloro-3-methylpentan-3-ol?
The InChIKey is IPPWCUJAYBWKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO/c1-3-6(2,8)4-5-7/h8H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-methylpentan-3-ol?
1-chloro-3-methylpentan-3-ol has a molecular weight of 136.62 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylpentan-3-ol is sourced from PubChem (CID 537896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).