2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid

C15H18O3 — CID 14864220

IUPAC2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)C=CC(=O)C(C)=C2C1
InChIInChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)
InChIKeyFPCQVGOUFYTXFX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.89
Rot. Bonds2

About 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid

2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 14864220) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID14864220
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)C=CC(=O)C(C)=C2C1
InChIInChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)
InChIKeyFPCQVGOUFYTXFX-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid (CID 14864220) is 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC2(C)C=CC(=O)C(C)=C2C1.
What is the InChIKey of 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is FPCQVGOUFYTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18).
What are the key properties of 2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid?
2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.89, 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-tetrahydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 14864220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).