3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid

C14H20O4 — CID 72815153

IUPAC3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid
SMILESCC1C(=O)C=C2CC(O)CCC2C1CCC(=O)O
InChIInChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18)
InChIKeyVKHRBGNIUZWZIQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.77
Rot. Bonds3

About 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid

3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid (PubChem CID 72815153) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid
PubChem CID72815153
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid
SMILESCC1C(=O)C=C2CC(O)CCC2C1CCC(=O)O
InChIInChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18)
InChIKeyVKHRBGNIUZWZIQ-UHFFFAOYSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid?
The IUPAC name of 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid (CID 72815153) is 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid?
The canonical SMILES for 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid is CC1C(=O)C=C2CC(O)CCC2C1CCC(=O)O.
What is the InChIKey of 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid?
The InChIKey is VKHRBGNIUZWZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid?
3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid is sourced from PubChem (CID 72815153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).