(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate

C20H28O3 — CID 163029612

IUPAC(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate
SMILESC=C(C)C1CC(=O)C2=CCCC(C)C2(C)C1OC(=O)C(C)=CC
InChIInChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-17(21)16-10-8-9-14(5)20(16,18)6/h7,10,14-15,18H,2,8-9,11H2,1,3-6H3
InChIKeyNTYMIMLHNRSWPJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds3

About (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate

(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate (PubChem CID 163029612) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate
PubChem CID163029612
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate
SMILESC=C(C)C1CC(=O)C2=CCCC(C)C2(C)C1OC(=O)C(C)=CC
InChIInChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-17(21)16-10-8-9-14(5)20(16,18)6/h7,10,14-15,18H,2,8-9,11H2,1,3-6H3
InChIKeyNTYMIMLHNRSWPJ-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14190085
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 163000807
[(1S,2R,3R,4aS,5R,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 163007684
[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 11727702
(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 163013326
(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
CID 97044526
[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 14890383
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701
[(1S,2R,3S,4R,8aR)-2-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 23955899
(4,4a-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-yl) 2-methylbut-2-enoate
CID 163010320

Frequently Asked Questions

What is the IUPAC name of (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate?
The IUPAC name of (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate (CID 163029612) is (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate?
The canonical SMILES for (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate is C=C(C)C1CC(=O)C2=CCCC(C)C2(C)C1OC(=O)C(C)=CC.
What is the InChIKey of (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate?
The InChIKey is NTYMIMLHNRSWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-17(21)16-10-8-9-14(5)20(16,18)6/h7,10,14-15,18H,2,8-9,11H2,1,3-6H3.
What are the key properties of (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate?
(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 163029612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).