3-hydroxy-3-(2-phenylethyl)hexanoic acid

C14H20O3 — CID 10285942

IUPAC3-hydroxy-3-(2-phenylethyl)hexanoic acid
SMILESCCCC(O)(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H20O3/c1-2-9-14(17,11-13(15)16)10-8-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3,(H,15,16)
InChIKeyQUCVMTKZXVHNNT-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.63
Rot. Bonds7

About 3-hydroxy-3-(2-phenylethyl)hexanoic acid

3-hydroxy-3-(2-phenylethyl)hexanoic acid (PubChem CID 10285942) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-hydroxy-3-(2-phenylethyl)hexanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-phenylethyl)hexanoic acid
PubChem CID10285942
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-hydroxy-3-(2-phenylethyl)hexanoic acid
SMILESCCCC(O)(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H20O3/c1-2-9-14(17,11-13(15)16)10-8-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3,(H,15,16)
InChIKeyQUCVMTKZXVHNNT-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-phenylethyl)hexanoic acid?
The IUPAC name of 3-hydroxy-3-(2-phenylethyl)hexanoic acid (CID 10285942) is 3-hydroxy-3-(2-phenylethyl)hexanoic acid.
What is the SMILES notation for 3-hydroxy-3-(2-phenylethyl)hexanoic acid?
The canonical SMILES for 3-hydroxy-3-(2-phenylethyl)hexanoic acid is CCCC(O)(CCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-phenylethyl)hexanoic acid?
The InChIKey is QUCVMTKZXVHNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-9-14(17,11-13(15)16)10-8-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-3-(2-phenylethyl)hexanoic acid?
3-hydroxy-3-(2-phenylethyl)hexanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-phenylethyl)hexanoic acid is sourced from PubChem (CID 10285942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).