3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid

C15H19ClO3 — CID 117454486

IUPAC3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
SMILESCc1c(C(C)(C)CC(=O)O)cc(Cl)c2c1CCCO2
InChIInChI=1S/C15H19ClO3/c1-9-10-5-4-6-19-14(10)12(16)7-11(9)15(2,3)8-13(17)18/h7H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyDBVQZTQCEZQRHJ-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.73
Rot. Bonds3

About 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid

3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid (PubChem CID 117454486) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
PubChem CID117454486
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
SMILESCc1c(C(C)(C)CC(=O)O)cc(Cl)c2c1CCCO2
InChIInChI=1S/C15H19ClO3/c1-9-10-5-4-6-19-14(10)12(16)7-11(9)15(2,3)8-13(17)18/h7H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyDBVQZTQCEZQRHJ-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid (CID 117454486) is 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid is Cc1c(C(C)(C)CC(=O)O)cc(Cl)c2c1CCCO2.
What is the InChIKey of 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid?
The InChIKey is DBVQZTQCEZQRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-9-10-5-4-6-19-14(10)12(16)7-11(9)15(2,3)8-13(17)18/h7H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid?
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid has a molecular weight of 282.77 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117454486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).