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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Related Compounds

3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid
CID 117379817
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
1-[(2-methyl-3,4-dihydro-2H-chromen-5-yl)methyl]cyclopropan-1-amine
CID 117309867
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
CID 117446292
azane;(2R)-2-methyl-3,4-dihydro-2H-chromene
CID 174522322
3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid
CID 117480896
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
CID 117370965
3-methyl-3-(3-methyl-1,2-benzoxazol-4-yl)butanoic acid
CID 117337922
4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047678
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117489623

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).