2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid

C14H20O3 — CID 116930626

IUPAC2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(OC(C)C)cc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-4-12(14(15)16)9-11-5-7-13(8-6-11)17-10(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,15,16)
InChIKeyFRISFFKJOPIAOG-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.13
Rot. Bonds6

About 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid

2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid (PubChem CID 116930626) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
PubChem CID116930626
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(OC(C)C)cc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-4-12(14(15)16)9-11-5-7-13(8-6-11)17-10(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,15,16)
InChIKeyFRISFFKJOPIAOG-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
2-(4-chlorophenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82160569
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
2-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 57248551
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid (CID 116930626) is 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid is CCC(Cc1ccc(OC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid?
The InChIKey is FRISFFKJOPIAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-12(14(15)16)9-11-5-7-13(8-6-11)17-10(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid?
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 116930626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).