3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

C15H20O3 — CID 117373754

IUPAC3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCc1c(O)c(CCC(=O)O)c(C)c2c1CCCC2
InChIInChI=1S/C15H20O3/c1-9-11-5-3-4-6-12(11)10(2)15(18)13(9)7-8-14(16)17/h18H,3-8H2,1-2H3,(H,16,17)
InChIKeyHPTJGNBJBVMRJD-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.91
Rot. Bonds3

About 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (PubChem CID 117373754) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
PubChem CID117373754
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCc1c(O)c(CCC(=O)O)c(C)c2c1CCCC2
InChIInChI=1S/C15H20O3/c1-9-11-5-3-4-6-12(11)10(2)15(18)13(9)7-8-14(16)17/h18H,3-8H2,1-2H3,(H,16,17)
InChIKeyHPTJGNBJBVMRJD-UHFFFAOYSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-hydroxy-2,3,5,6-tetramethylphenyl)propanoic acid
CID 23268445
3-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203
3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
CID 117454477
3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
CID 10609002
3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 84703264
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117400395
1-chloro-4-methyl-3-[2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117387833
3-(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)propanoic acid
CID 105494737
4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117336753
3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 11800693
3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84687629

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (CID 117373754) is 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is Cc1c(O)c(CCC(=O)O)c(C)c2c1CCCC2.
What is the InChIKey of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The InChIKey is HPTJGNBJBVMRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-11-5-3-4-6-12(11)10(2)15(18)13(9)7-8-14(16)17/h18H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 117373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).