(2R)-2-(2-phenylmethoxybutyl)butanedioic acid

C15H20O5 — CID 57018513

IUPAC(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
SMILESCCC(C[C@H](CC(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H20O5/c1-2-13(8-12(15(18)19)9-14(16)17)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,16,17)(H,18,19)/t12-,13?/m1/s1
InChIKeyWYFGFPRSSLNCKU-PZORYLMUSA-N
MW280.32 g/mol
LogP2.55
Rot. Bonds9

About (2R)-2-(2-phenylmethoxybutyl)butanedioic acid

(2R)-2-(2-phenylmethoxybutyl)butanedioic acid (PubChem CID 57018513) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-2-(2-phenylmethoxybutyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
PubChem CID57018513
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
SMILESCCC(C[C@H](CC(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H20O5/c1-2-13(8-12(15(18)19)9-14(16)17)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,16,17)(H,18,19)/t12-,13?/m1/s1
InChIKeyWYFGFPRSSLNCKU-PZORYLMUSA-N
XLogP2.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-phenylmethoxypentanoic acid
CID 57355663
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
6-phenylmethoxyoctan-3-one
CID 163975632
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
2-phenylmethoxybutanoic acid
CID 11816388
diethyl 3-phenylmethoxypentanedioate
CID 73212048
3-(3-phenylpropoxy)pentanoic acid
CID 114992417
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
2-benzylbutanedioic acid;ethanol
CID 174894815
hexan-3-yloxymethylbenzene
CID 20782034
(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
CID 159051521

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-phenylmethoxybutyl)butanedioic acid?
The IUPAC name of (2R)-2-(2-phenylmethoxybutyl)butanedioic acid (CID 57018513) is (2R)-2-(2-phenylmethoxybutyl)butanedioic acid.
What is the SMILES notation for (2R)-2-(2-phenylmethoxybutyl)butanedioic acid?
The canonical SMILES for (2R)-2-(2-phenylmethoxybutyl)butanedioic acid is CCC(C[C@H](CC(=O)O)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-2-(2-phenylmethoxybutyl)butanedioic acid?
The InChIKey is WYFGFPRSSLNCKU-PZORYLMUSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-13(8-12(15(18)19)9-14(16)17)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,16,17)(H,18,19)/t12-,13?/m1/s1.
What are the key properties of (2R)-2-(2-phenylmethoxybutyl)butanedioic acid?
(2R)-2-(2-phenylmethoxybutyl)butanedioic acid has a molecular weight of 280.32 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-phenylmethoxybutyl)butanedioic acid is sourced from PubChem (CID 57018513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).