2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid

C15H22O3 — CID 78173225

IUPAC2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(=O)C2CCCC(C)C2(C)C1
InChIInChI=1S/C15H22O3/c1-9-5-4-6-12-13(16)7-11(8-15(9,12)3)10(2)14(17)18/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)
InChIKeyJCJJVXVYFHWGRJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds2

About 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid

2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 78173225) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID78173225
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(=O)C2CCCC(C)C2(C)C1
InChIInChI=1S/C15H22O3/c1-9-5-4-6-12-13(16)7-11(8-15(9,12)3)10(2)14(17)18/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)
InChIKeyJCJJVXVYFHWGRJ-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid with MolForge

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Related Compounds

(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
CID 91138214
(3R,4S,4aR,6R,8aR)-3-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 162897254
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 162952903
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10857527
2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587154
2-piperidin-3-ylprop-2-enoic acid
CID 117266899
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
4a,5-dimethyl-3-(3-methylbutan-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
CID 90749747
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925

Frequently Asked Questions

What is the IUPAC name of 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid (CID 78173225) is 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CC(=O)C2CCCC(C)C2(C)C1.
What is the InChIKey of 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is JCJJVXVYFHWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-12-13(16)7-11(8-15(9,12)3)10(2)14(17)18/h9,11-12H,2,4-8H2,1,3H3,(H,17,18).
What are the key properties of 2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid?
2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.05, 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-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 78173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).