1-(4-chlorophenyl)-2-ethylbutane-1,2-diol

C12H17ClO2 — CID 103449208

IUPAC1-(4-chlorophenyl)-2-ethylbutane-1,2-diol
SMILESCCC(O)(CC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO2/c1-3-12(15,4-2)11(14)9-5-7-10(13)8-6-9/h5-8,11,14-15H,3-4H2,1-2H3
InChIKeyNPOJJQZDZNOWMM-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol

1-(4-chlorophenyl)-2-ethylbutane-1,2-diol (PubChem CID 103449208) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-ethylbutane-1,2-diol
PubChem CID103449208
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-(4-chlorophenyl)-2-ethylbutane-1,2-diol
SMILESCCC(O)(CC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO2/c1-3-12(15,4-2)11(14)9-5-7-10(13)8-6-9/h5-8,11,14-15H,3-4H2,1-2H3
InChIKeyNPOJJQZDZNOWMM-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol?
The IUPAC name of 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol (CID 103449208) is 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol?
The canonical SMILES for 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol is CCC(O)(CC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol?
The InChIKey is NPOJJQZDZNOWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-3-12(15,4-2)11(14)9-5-7-10(13)8-6-9/h5-8,11,14-15H,3-4H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol?
1-(4-chlorophenyl)-2-ethylbutane-1,2-diol has a molecular weight of 228.72 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-ethylbutane-1,2-diol is sourced from PubChem (CID 103449208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).