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

C20H28O3 — CID 131751595

IUPAC[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] 3-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/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+
InChIKeyMZPCWAQWDXGSCO-VGOFMYFVSA-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] 3-methylbut-2-enoate

[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] 3-methylbut-2-enoate (PubChem CID 131751595) 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] 3-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] 3-methylbut-2-enoate
PubChem CID131751595
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] 3-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/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+
InChIKeyMZPCWAQWDXGSCO-VGOFMYFVSA-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'}

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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] 3-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] 3-methylbut-2-enoate (CID 131751595) is [(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] 3-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] 3-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] 3-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] 3-methylbut-2-enoate?
The InChIKey is MZPCWAQWDXGSCO-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+.
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] 3-methylbut-2-enoate?
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] 3-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] 3-methylbut-2-enoate is sourced from PubChem (CID 131751595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).