2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid

C15H18O3 — CID 14337591

IUPAC2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(C)(C)C=C2C(C)C(=O)O
InChIInChI=1S/C15H18O3/c1-9(14(16)17)12-8-15(2,3)13-7-10(18-4)5-6-11(12)13/h5-9H,1-4H3,(H,16,17)
InChIKeyMSXAVEZQFZCYSS-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.09
Rot. Bonds3

About 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid

2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid (PubChem CID 14337591) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid
PubChem CID14337591
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(C)(C)C=C2C(C)C(=O)O
InChIInChI=1S/C15H18O3/c1-9(14(16)17)12-8-15(2,3)13-7-10(18-4)5-6-11(12)13/h5-9H,1-4H3,(H,16,17)
InChIKeyMSXAVEZQFZCYSS-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
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bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid?
The IUPAC name of 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid (CID 14337591) is 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid?
The canonical SMILES for 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid is COc1ccc2c(c1)C(C)(C)C=C2C(C)C(=O)O.
What is the InChIKey of 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid?
The InChIKey is MSXAVEZQFZCYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9(14(16)17)12-8-15(2,3)13-7-10(18-4)5-6-11(12)13/h5-9H,1-4H3,(H,16,17).
What are the key properties of 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid?
2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3,3-dimethylinden-1-yl)propanoic acid is sourced from PubChem (CID 14337591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).