3-methyl-2-(2-propoxyphenyl)butanoic acid

C14H20O3 — CID 104662401

IUPAC3-methyl-2-(2-propoxyphenyl)butanoic acid
SMILESCCCOc1ccccc1C(C(=O)O)C(C)C
InChIInChI=1S/C14H20O3/c1-4-9-17-12-8-6-5-7-11(12)13(10(2)3)14(15)16/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
InChIKeyUDVWAQVLQBUUBP-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.30
Rot. Bonds6

About 3-methyl-2-(2-propoxyphenyl)butanoic acid

3-methyl-2-(2-propoxyphenyl)butanoic acid (PubChem CID 104662401) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methyl-2-(2-propoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-propoxyphenyl)butanoic acid
PubChem CID104662401
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-methyl-2-(2-propoxyphenyl)butanoic acid
SMILESCCCOc1ccccc1C(C(=O)O)C(C)C
InChIInChI=1S/C14H20O3/c1-4-9-17-12-8-6-5-7-11(12)13(10(2)3)14(15)16/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
InChIKeyUDVWAQVLQBUUBP-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-propoxyphenyl)ethanol
CID 43503976
1-(3-chlorobutan-2-yl)-2-propoxybenzene
CID 104662450
(1R)-2-methyl-1-(2-propoxyphenyl)propan-1-amine;hydrochloride
CID 175653806
2-ethoxy-1-(2-propoxyphenyl)propan-1-ol
CID 104659557
2-methoxy-1-(2-propoxyphenyl)propan-1-ol
CID 104659647
2-(aminomethyl)-3-methyl-1-(2-propoxyphenyl)butan-1-ol
CID 107443118
N-[(1R)-1-(2-propoxyphenyl)ethyl]propan-2-amine
CID 100555774
2-(2-nitro-3-propoxyphenyl)propanoic acid
CID 104571153
2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
CID 63039168
2-methoxy-3-methyl-1-(2-propoxyphenyl)butan-1-one
CID 116708411
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
(2S)-N-[(1S)-1-(2-propoxyphenyl)ethyl]butan-2-amine
CID 100556071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-propoxyphenyl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-propoxyphenyl)butanoic acid (CID 104662401) is 3-methyl-2-(2-propoxyphenyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-propoxyphenyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-propoxyphenyl)butanoic acid is CCCOc1ccccc1C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(2-propoxyphenyl)butanoic acid?
The InChIKey is UDVWAQVLQBUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-9-17-12-8-6-5-7-11(12)13(10(2)3)14(15)16/h5-8,10,13H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-(2-propoxyphenyl)butanoic acid?
3-methyl-2-(2-propoxyphenyl)butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-propoxyphenyl)butanoic acid is sourced from PubChem (CID 104662401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).