(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H28O5 — CID 162989381

IUPAC(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)OC(C)=O)C2(C)C)CC1=O
InChIInChI=1S/C22H28O5/c1-7-8-9-10-16-14(3)19(12-18(16)24)27-21(25)20-17(22(20,5)6)11-13(2)26-15(4)23/h7-9,11,17,19-20H,1,10,12H2,2-6H3
InChIKeyVMORCWYWLVLMDG-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.06
Rot. Bonds7

About (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 162989381) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID162989381
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)OC(C)=O)C2(C)C)CC1=O
InChIInChI=1S/C22H28O5/c1-7-8-9-10-16-14(3)19(12-18(16)24)27-21(25)20-17(22(20,5)6)11-13(2)26-15(4)23/h7-9,11,17,19-20H,1,10,12H2,2-6H3
InChIKeyVMORCWYWLVLMDG-UHFFFAOYSA-N
XLogP4.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 162989381) is (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)OC(C)=O)C2(C)C)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VMORCWYWLVLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-7-8-9-10-16-14(3)19(12-18(16)24)27-21(25)20-17(22(20,5)6)11-13(2)26-15(4)23/h7-9,11,17,19-20H,1,10,12H2,2-6H3.
What are the key properties of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 162989381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).