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

C15H20O3 — CID 162952903

IUPAC2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2=CCC(=O)C(C)C2(C)C1
InChIInChI=1S/C15H20O3/c1-9(14(17)18)11-4-5-12-6-7-13(16)10(2)15(12,3)8-11/h6,10-11H,1,4-5,7-8H2,2-3H3,(H,17,18)
InChIKeyDHYOHSUACHSNQM-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds2

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

2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 162952903) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID162952903
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2=CCC(=O)C(C)C2(C)C1
InChIInChI=1S/C15H20O3/c1-9(14(17)18)11-4-5-12-6-7-13(16)10(2)15(12,3)8-11/h6,10-11H,1,4-5,7-8H2,2-3H3,(H,17,18)
InChIKeyDHYOHSUACHSNQM-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid (CID 162952903) is 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC2=CCC(=O)C(C)C2(C)C1.
What is the InChIKey of 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is DHYOHSUACHSNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(14(17)18)11-4-5-12-6-7-13(16)10(2)15(12,3)8-11/h6,10-11H,1,4-5,7-8H2,2-3H3,(H,17,18).
What are the key properties of 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid?
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 162952903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).