1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid

C15H20O3 — CID 79428309

IUPAC1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
SMILESCC(C)(O)CCC1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C15H20O3/c1-14(2,18)9-10-15(13(16)17)8-7-11-5-3-4-6-12(11)15/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyXGTFHXPBQVVFBF-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.51
Rot. Bonds4

About 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid

1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid (PubChem CID 79428309) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
PubChem CID79428309
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
SMILESCC(C)(O)CCC1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C15H20O3/c1-14(2,18)9-10-15(13(16)17)8-7-11-5-3-4-6-12(11)15/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyXGTFHXPBQVVFBF-UHFFFAOYSA-N
XLogP2.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxypropyl)-2,3-dihydroindene-1-carboxylic acid
CID 79429175
1-heptyl-2,3-dihydroindene-1-carboxylic acid
CID 65406431
1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid
CID 106734122
1-but-2-enyl-2,3-dihydroindene-1-carboxylic acid
CID 79428785
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
1-(2-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
CID 65408733
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 106727810
1-[(4-chlorophenyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 65409313
1-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 79429267
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid (CID 79428309) is 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid is CC(C)(O)CCC1(C(=O)O)CCc2ccccc21.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is XGTFHXPBQVVFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,18)9-10-15(13(16)17)8-7-11-5-3-4-6-12(11)15/h3-6,18H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid?
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 79428309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).