(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid

C15H22O3 — CID 175615592

IUPAC(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
SMILESCC(C[C@H](C)C(C)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-11(13(3)15(16)17)9-12(2)18-10-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,16,17)/t11-,12?,13?/m0/s1
InChIKeyJRGULKCNFOLGDM-HIFPTAJRSA-N
MW250.34 g/mol
LogP3.34
Rot. Bonds7

About (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid

(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid (PubChem CID 175615592) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
PubChem CID175615592
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
SMILESCC(C[C@H](C)C(C)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-11(13(3)15(16)17)9-12(2)18-10-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,16,17)/t11-,12?,13?/m0/s1
InChIKeyJRGULKCNFOLGDM-HIFPTAJRSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
CID 175615578
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
methanol;3-phenylmethoxybutanal
CID 170758415

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid?
The IUPAC name of (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid (CID 175615592) is (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid.
What is the SMILES notation for (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid?
The canonical SMILES for (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid is CC(C[C@H](C)C(C)C(=O)O)OCc1ccccc1.
What is the InChIKey of (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid?
The InChIKey is JRGULKCNFOLGDM-HIFPTAJRSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(13(3)15(16)17)9-12(2)18-10-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,16,17)/t11-,12?,13?/m0/s1.
What are the key properties of (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid?
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid is sourced from PubChem (CID 175615592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).