3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid

C13H18O3 — CID 82051538

IUPAC3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OC(C)C
InChIInChI=1S/C13H18O3/c1-9(2)16-12-6-4-11(8-10(12)3)5-7-13(14)15/h4,6,8-9H,5,7H2,1-3H3,(H,14,15)
InChIKeyXZURWDZSTKEWTA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid

3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 82051538) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
PubChem CID82051538
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OC(C)C
InChIInChI=1S/C13H18O3/c1-9(2)16-12-6-4-11(8-10(12)3)5-7-13(14)15/h4,6,8-9H,5,7H2,1-3H3,(H,14,15)
InChIKeyXZURWDZSTKEWTA-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11646599
methyl N-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]carbamate
CID 110788929
3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid
CID 11632823
3-(3-methyl-4-propan-2-yloxyphenyl)propan-1-amine
CID 95439952
2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine
CID 112518124
2-methyl-N-[(3-methyl-4-propan-2-yloxyphenyl)methyl]propanamide
CID 110782084
3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11501873
N-ethyl-2-(3-methyl-4-propan-2-yloxyphenyl)ethanamine
CID 98783598
3-(3-methyl-4-propan-2-yloxyphenyl)pentanoic acid
CID 112516192
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
3-amino-N-[(3-methyl-4-propan-2-yloxyphenyl)methyl]propanamide
CID 98784387

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid (CID 82051538) is 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid is Cc1cc(CCC(=O)O)ccc1OC(C)C.
What is the InChIKey of 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is XZURWDZSTKEWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)16-12-6-4-11(8-10(12)3)5-7-13(14)15/h4,6,8-9H,5,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid?
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 82051538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).