(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid

C16H24O3 — CID 69261868

IUPAC(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
SMILESCCCC[C@H](C)[C@@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C16H24O3/c1-3-4-8-13(2)15(11-16(17)18)19-12-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyPYVCGKDYQUMLKS-DZGCQCFKSA-N
MW264.36 g/mol
LogP3.87
Rot. Bonds9

About (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid

(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid (PubChem CID 69261868) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
PubChem CID69261868
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
SMILESCCCC[C@H](C)[C@@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C16H24O3/c1-3-4-8-13(2)15(11-16(17)18)19-12-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyPYVCGKDYQUMLKS-DZGCQCFKSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
CID 14992256
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
(3S)-3-phenylmethoxypentanoic acid
CID 57355663

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid?
The IUPAC name of (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid (CID 69261868) is (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid.
What is the SMILES notation for (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid?
The canonical SMILES for (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid is CCCC[C@H](C)[C@@H](CC(=O)O)OCc1ccccc1.
What is the InChIKey of (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid?
The InChIKey is PYVCGKDYQUMLKS-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-8-13(2)15(11-16(17)18)19-12-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3,(H,17,18)/t13-,15+/m0/s1.
What are the key properties of (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid?
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid is sourced from PubChem (CID 69261868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).