2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid

C16H22O3 — CID 112509249

IUPAC2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid
SMILESCC(C)C(CCOc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C16H22O3/c1-11(2)15(16(17)18)8-9-19-14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyCYGZZVCQQOCNJJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid

2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid (PubChem CID 112509249) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid
PubChem CID112509249
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid
SMILESCC(C)C(CCOc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C16H22O3/c1-11(2)15(16(17)18)8-9-19-14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyCYGZZVCQQOCNJJ-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoic acid
CID 112511653
4-(2,3-dihydro-1H-inden-5-yloxy)-2-ethoxybutanoic acid
CID 55180899
2-ethoxy-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid
CID 63075394
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-methylamino]propanoic acid
CID 62628167
methyl 2-(cyclopropylamino)-4-(2,3-dihydro-1H-inden-5-yloxy)butanoate
CID 63039299
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-methylbutan-2-yl)acetamide
CID 84602200
3-(2,3-dihydro-1H-inden-5-yloxy)-2-ethoxypropanoic acid
CID 63072782
methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472
2-(methylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-ol
CID 64810805
2-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbutanamide
CID 82041277
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
CID 62344099

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid (CID 112509249) is 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid is CC(C)C(CCOc1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid?
The InChIKey is CYGZZVCQQOCNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)15(16(17)18)8-9-19-14-7-6-12-4-3-5-13(12)10-14/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid?
2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid is sourced from PubChem (CID 112509249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).