4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol

C13H19ClO2 — CID 105096700

IUPAC4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol
SMILESCC(Oc1cccc(Cl)c1)C(O)C(C)(C)C
InChIInChI=1S/C13H19ClO2/c1-9(12(15)13(2,3)4)16-11-7-5-6-10(14)8-11/h5-9,12,15H,1-4H3
InChIKeyNBMJMYPGUBWEPF-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.51
Rot. Bonds3

About 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol

4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol (PubChem CID 105096700) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol
PubChem CID105096700
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol
SMILESCC(Oc1cccc(Cl)c1)C(O)C(C)(C)C
InChIInChI=1S/C13H19ClO2/c1-9(12(15)13(2,3)4)16-11-7-5-6-10(14)8-11/h5-9,12,15H,1-4H3
InChIKeyNBMJMYPGUBWEPF-UHFFFAOYSA-N
XLogP3.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chlorophenoxy)-2,2-dimethylpentan-3-amine
CID 105146009
4-(3-chlorophenoxy)-2-methylpent-1-en-3-ol
CID 105110444
2-(3-chlorophenoxy)-1-(2,4,5-trimethylphenyl)propan-1-ol
CID 105103501
(2S)-N-tert-butyl-2-(3-chlorophenoxy)propanamide
CID 966263
2-(3-chlorophenoxy)-1-(2-fluorophenyl)propan-1-ol
CID 105083853
2-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-ol
CID 105083696
2-(3-chlorophenoxy)-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 105093982
2-(3-chlorophenoxy)-N,5-dimethylhex-5-en-3-amine
CID 105162977
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
2-(3-chlorophenoxy)-1-(4-methyl-3-pyridinyl)propan-1-ol
CID 105110798
4-(3-chlorophenoxy)-N-ethyl-2-methylpent-1-en-3-amine
CID 105163546

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol?
The IUPAC name of 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol (CID 105096700) is 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol.
What is the SMILES notation for 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol?
The canonical SMILES for 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol is CC(Oc1cccc(Cl)c1)C(O)C(C)(C)C.
What is the InChIKey of 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol?
The InChIKey is NBMJMYPGUBWEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-9(12(15)13(2,3)4)16-11-7-5-6-10(14)8-11/h5-9,12,15H,1-4H3.
What are the key properties of 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol?
4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol has a molecular weight of 242.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol is sourced from PubChem (CID 105096700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).