[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate

C20H28O3 — CID 131751596

IUPAC[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(OC(=O)/C(C)=C\C)CC(C(C)C)C2/C(=C/C)C(=O)CC12
InChIInChI=1S/C20H28O3/c1-7-12(5)20(22)23-18-10-15(11(3)4)19-14(8-2)17(21)9-16(19)13(18)6/h7-8,11,15-16,18-19H,6,9-10H2,1-5H3/b12-7-,14-8+
InChIKeyPGPPNCWYWQGYAU-FHGRNIPQSA-N
MW316.44 g/mol
LogP4.25
Rot. Bonds3

About [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate

[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 131751596) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID131751596
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(OC(=O)/C(C)=C\C)CC(C(C)C)C2/C(=C/C)C(=O)CC12
InChIInChI=1S/C20H28O3/c1-7-12(5)20(22)23-18-10-15(11(3)4)19-14(8-2)17(21)9-16(19)13(18)6/h7-8,11,15-16,18-19H,6,9-10H2,1-5H3/b12-7-,14-8+
InChIKeyPGPPNCWYWQGYAU-FHGRNIPQSA-N
XLogP4.25
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 ≤ 54.25
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'}

Analyze [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate
CID 162988159
[(1Z)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
CID 131753007
[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
CID 162926472
[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 163185881
[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 14137180
[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 162847328
[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162845724
[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate
CID 44559444
[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 162912111
[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162872278
[5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylbut-2-enoate
CID 3722539
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate (CID 131751596) is [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate is C=C1C(OC(=O)/C(C)=C\C)CC(C(C)C)C2/C(=C/C)C(=O)CC12.
What is the InChIKey of [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is PGPPNCWYWQGYAU-FHGRNIPQSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-12(5)20(22)23-18-10-15(11(3)4)19-14(8-2)17(21)9-16(19)13(18)6/h7-8,11,15-16,18-19H,6,9-10H2,1-5H3/b12-7-,14-8+.
What are the key properties of [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate?
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 131751596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).