3-hydroxy-4-phenylmethoxyhexanoic acid

C13H18O4 — CID 70028361

IUPAC3-hydroxy-4-phenylmethoxyhexanoic acid
SMILESCCC(OCc1ccccc1)C(O)CC(=O)O
InChIInChI=1S/C13H18O4/c1-2-12(11(14)8-13(15)16)17-9-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyCYDOFXGCBFVWSM-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.82
Rot. Bonds7

About 3-hydroxy-4-phenylmethoxyhexanoic acid

3-hydroxy-4-phenylmethoxyhexanoic acid (PubChem CID 70028361) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-hydroxy-4-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-phenylmethoxyhexanoic acid
PubChem CID70028361
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-hydroxy-4-phenylmethoxyhexanoic acid
SMILESCCC(OCc1ccccc1)C(O)CC(=O)O
InChIInChI=1S/C13H18O4/c1-2-12(11(14)8-13(15)16)17-9-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyCYDOFXGCBFVWSM-UHFFFAOYSA-N
XLogP1.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
CID 14992256
(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
CID 57018513
2-phenylmethoxybutanoic acid
CID 11816388
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-phenylmethoxyhexanoic acid?
The IUPAC name of 3-hydroxy-4-phenylmethoxyhexanoic acid (CID 70028361) is 3-hydroxy-4-phenylmethoxyhexanoic acid.
What is the SMILES notation for 3-hydroxy-4-phenylmethoxyhexanoic acid?
The canonical SMILES for 3-hydroxy-4-phenylmethoxyhexanoic acid is CCC(OCc1ccccc1)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-phenylmethoxyhexanoic acid?
The InChIKey is CYDOFXGCBFVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-12(11(14)8-13(15)16)17-9-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-4-phenylmethoxyhexanoic acid?
3-hydroxy-4-phenylmethoxyhexanoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenylmethoxyhexanoic acid is sourced from PubChem (CID 70028361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).