2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid

C15H22O3 — CID 5232706

IUPAC2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid
SMILESCC1=C2CC(C(C)C(=O)O)CCC2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyCEGMENAZMYULIV-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.19
Rot. Bonds2

About 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid

2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid (PubChem CID 5232706) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid
PubChem CID5232706
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid
SMILESCC1=C2CC(C(C)C(=O)O)CCC2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyCEGMENAZMYULIV-UHFFFAOYSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid (CID 5232706) is 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid is CC1=C2CC(C(C)C(=O)O)CCC2(C)CCC1=O.
What is the InChIKey of 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid?
The InChIKey is CEGMENAZMYULIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h9,11H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid?
2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 5232706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).