2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid

C15H24O3 — CID 163192504

IUPAC2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid
SMILESCC1CCC2(C)C(=O)CCCC2C1(C)CC(=O)O
InChIInChI=1S/C15H24O3/c1-10-7-8-14(2)11(5-4-6-12(14)16)15(10,3)9-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyXSULRTJPELTEQJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.27
Rot. Bonds2

About 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid

2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid (PubChem CID 163192504) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid
PubChem CID163192504
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid
SMILESCC1CCC2(C)C(=O)CCCC2C1(C)CC(=O)O
InChIInChI=1S/C15H24O3/c1-10-7-8-14(2)11(5-4-6-12(14)16)15(10,3)9-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyXSULRTJPELTEQJ-UHFFFAOYSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid?
The IUPAC name of 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid (CID 163192504) is 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid is CC1CCC2(C)C(=O)CCCC2C1(C)CC(=O)O.
What is the InChIKey of 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid?
The InChIKey is XSULRTJPELTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-7-8-14(2)11(5-4-6-12(14)16)15(10,3)9-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid?
2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid has a molecular weight of 252.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid is sourced from PubChem (CID 163192504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).