(3S)-3-phenylmethoxypentanoic acid

C12H16O3 — CID 57355663

IUPAC(3S)-3-phenylmethoxypentanoic acid
SMILESCC[C@@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-11(8-12(13)14)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyRJGJQWIHGGDYFY-NSHDSACASA-N
MW208.26 g/mol
LogP2.46
Rot. Bonds6

About (3S)-3-phenylmethoxypentanoic acid

(3S)-3-phenylmethoxypentanoic acid (PubChem CID 57355663) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S)-3-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-phenylmethoxypentanoic acid
PubChem CID57355663
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3S)-3-phenylmethoxypentanoic acid
SMILESCC[C@@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-11(8-12(13)14)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyRJGJQWIHGGDYFY-NSHDSACASA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
CID 57018513
3-(3-phenylpropoxy)pentanoic acid
CID 114992417
6-phenylmethoxyoctan-3-one
CID 163975632
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
diethyl 3-phenylmethoxypentanedioate
CID 73212048
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
hexan-3-yloxymethylbenzene
CID 20782034
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
2-phenylmethoxybutanoic acid
CID 11816388
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylmethoxypentanoic acid?
The IUPAC name of (3S)-3-phenylmethoxypentanoic acid (CID 57355663) is (3S)-3-phenylmethoxypentanoic acid.
What is the SMILES notation for (3S)-3-phenylmethoxypentanoic acid?
The canonical SMILES for (3S)-3-phenylmethoxypentanoic acid is CC[C@@H](CC(=O)O)OCc1ccccc1.
What is the InChIKey of (3S)-3-phenylmethoxypentanoic acid?
The InChIKey is RJGJQWIHGGDYFY-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-2-11(8-12(13)14)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (3S)-3-phenylmethoxypentanoic acid?
(3S)-3-phenylmethoxypentanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylmethoxypentanoic acid is sourced from PubChem (CID 57355663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).