2,3-dimethyl-6-phenoxyhexanoic acid

C14H20O3 — CID 81008154

IUPAC2,3-dimethyl-6-phenoxyhexanoic acid
SMILESCC(CCCOc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C14H20O3/c1-11(12(2)14(15)16)7-6-10-17-13-8-4-3-5-9-13/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,15,16)
InChIKeyPLXCAEXDIPTVJN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.20
Rot. Bonds7

About 2,3-dimethyl-6-phenoxyhexanoic acid

2,3-dimethyl-6-phenoxyhexanoic acid (PubChem CID 81008154) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,3-dimethyl-6-phenoxyhexanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-6-phenoxyhexanoic acid
PubChem CID81008154
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,3-dimethyl-6-phenoxyhexanoic acid
SMILESCC(CCCOc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C14H20O3/c1-11(12(2)14(15)16)7-6-10-17-13-8-4-3-5-9-13/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,15,16)
InChIKeyPLXCAEXDIPTVJN-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.20
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

2-methyl-3-(2-phenoxyethylamino)butanoic acid
CID 79391971
2-ethyl-5-phenoxypentanoic acid
CID 62936111
4-methyl-7-phenoxyheptan-3-ol
CID 63562397
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
2-(3-aminopropyl)-5-phenoxypentanoic acid
CID 104681090
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
propan-2-yl 4-phenoxybutanoate
CID 71627864
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
acetic acid;butoxybenzene
CID 162338086
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-phenoxyhexanoic acid?
The IUPAC name of 2,3-dimethyl-6-phenoxyhexanoic acid (CID 81008154) is 2,3-dimethyl-6-phenoxyhexanoic acid.
What is the SMILES notation for 2,3-dimethyl-6-phenoxyhexanoic acid?
The canonical SMILES for 2,3-dimethyl-6-phenoxyhexanoic acid is CC(CCCOc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-6-phenoxyhexanoic acid?
The InChIKey is PLXCAEXDIPTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(12(2)14(15)16)7-6-10-17-13-8-4-3-5-9-13/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,15,16).
What are the key properties of 2,3-dimethyl-6-phenoxyhexanoic acid?
2,3-dimethyl-6-phenoxyhexanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-phenoxyhexanoic acid is sourced from PubChem (CID 81008154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).