3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid

C15H20O3 — CID 117373985

IUPAC3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid
SMILESCC1CCc2c(cccc2C(C)(C)CC(=O)O)O1
InChIInChI=1S/C15H20O3/c1-10-7-8-11-12(5-4-6-13(11)18-10)15(2,3)9-14(16)17/h4-6,10H,7-9H2,1-3H3,(H,16,17)
InChIKeyXKGQDHIZLDDBBA-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.15
Rot. Bonds3

About 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid

3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid (PubChem CID 117373985) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid
PubChem CID117373985
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid
SMILESCC1CCc2c(cccc2C(C)(C)CC(=O)O)O1
InChIInChI=1S/C15H20O3/c1-10-7-8-11-12(5-4-6-13(11)18-10)15(2,3)9-14(16)17/h4-6,10H,7-9H2,1-3H3,(H,16,17)
InChIKeyXKGQDHIZLDDBBA-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid (CID 117373985) is 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid is CC1CCc2c(cccc2C(C)(C)CC(=O)O)O1.
What is the InChIKey of 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid?
The InChIKey is XKGQDHIZLDDBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-7-8-11-12(5-4-6-13(11)18-10)15(2,3)9-14(16)17/h4-6,10H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid?
3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid is sourced from PubChem (CID 117373985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).