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

C22H28O5 — CID 583586

IUPAC(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3
InChIKeyVJFUPGQZSXIULQ-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.71
Rot. Bonds7

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

(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 583586) 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-(3-methoxy-2-methyl-3-oxoprop-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-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID583586
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-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3
InChIKeyVJFUPGQZSXIULQ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(3-methoxy-2-methyl-3-oxoprop-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-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 583586) is (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(3-methoxy-2-methyl-3-oxoprop-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-(3-methoxy-2-methyl-3-oxoprop-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-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VJFUPGQZSXIULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,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-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 3.71, 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-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 583586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).