2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid

C15H20O3 — CID 14527134

IUPAC2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1
InChIKeyGAWKUNMREBFQOL-ZVWUFJHRSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds2

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

2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 14527134) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID14527134
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1
InChIKeyGAWKUNMREBFQOL-ZVWUFJHRSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid (CID 14527134) is 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1.
What is the InChIKey of 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is GAWKUNMREBFQOL-ZVWUFJHRSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1.
What are the key properties of 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-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-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 14527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).