(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid

C16H24O3 — CID 125467581

IUPAC(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
SMILESCCCCOc1cccc([C@H](CC)[C@H](C)C(=O)O)c1
InChIInChI=1S/C16H24O3/c1-4-6-10-19-14-9-7-8-13(11-14)15(5-2)12(3)16(17)18/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,17,18)/t12-,15+/m0/s1
InChIKeyZVDXBEGDBPNWHM-SWLSCSKDSA-N
MW264.37 g/mol
LogP4.08
Rot. Bonds8

About (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid

(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid (PubChem CID 125467581) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
PubChem CID125467581
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
SMILESCCCCOc1cccc([C@H](CC)[C@H](C)C(=O)O)c1
InChIInChI=1S/C16H24O3/c1-4-6-10-19-14-9-7-8-13(11-14)15(5-2)12(3)16(17)18/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,17,18)/t12-,15+/m0/s1
InChIKeyZVDXBEGDBPNWHM-SWLSCSKDSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
(2R,3R)-2-methyl-3-[3-(2-methylpropoxy)phenyl]pentanoic acid
CID 125468008
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
2-(3-propoxyphenyl)butanoic acid
CID 54432962
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 67428563
3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 77290397
(1R)-1-(3-butoxyphenyl)-N-ethylethanamine
CID 93007499
2-(3-ethoxyphenyl)-2-propoxyacetic acid
CID 83224813
2-[[2-(3-butoxyphenoxy)acetyl]amino]propanoic acid
CID 4733202

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid?
The IUPAC name of (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid (CID 125467581) is (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid?
The canonical SMILES for (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid is CCCCOc1cccc([C@H](CC)[C@H](C)C(=O)O)c1.
What is the InChIKey of (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid?
The InChIKey is ZVDXBEGDBPNWHM-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-6-10-19-14-9-7-8-13(11-14)15(5-2)12(3)16(17)18/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,17,18)/t12-,15+/m0/s1.
What are the key properties of (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid?
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid has a molecular weight of 264.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 125467581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).