2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol

C15H23ClO2 — CID 82934889

IUPAC2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol
SMILESCCC(CC)CC(CO)(CO)c1cccc(Cl)c1
InChIInChI=1S/C15H23ClO2/c1-3-12(4-2)9-15(10-17,11-18)13-6-5-7-14(16)8-13/h5-8,12,17-18H,3-4,9-11H2,1-2H3
InChIKeyFYFZJCCHVPYIJR-UHFFFAOYSA-N
MW270.80 g/mol
LogP3.39
Rot. Bonds7

About 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol

2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol (PubChem CID 82934889) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol
PubChem CID82934889
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Name2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol
SMILESCCC(CC)CC(CO)(CO)c1cccc(Cl)c1
InChIInChI=1S/C15H23ClO2/c1-3-12(4-2)9-15(10-17,11-18)13-6-5-7-14(16)8-13/h5-8,12,17-18H,3-4,9-11H2,1-2H3
InChIKeyFYFZJCCHVPYIJR-UHFFFAOYSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol?
The IUPAC name of 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol (CID 82934889) is 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol?
The canonical SMILES for 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol is CCC(CC)CC(CO)(CO)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol?
The InChIKey is FYFZJCCHVPYIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2/c1-3-12(4-2)9-15(10-17,11-18)13-6-5-7-14(16)8-13/h5-8,12,17-18H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol?
2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol has a molecular weight of 270.80 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol is sourced from PubChem (CID 82934889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).