(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C21H28O3 — CID 579153

IUPAC(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
InChIInChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3
InChIKeyROVGZAWFACYCSP-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.56
Rot. Bonds6

About (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 579153) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID579153
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
InChIInChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3
InChIKeyROVGZAWFACYCSP-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Allethrins
CID 11442
Pyrethrins
CID 60202781
Pyrethrin II
CID 5281555
Prallethrin
CID 9839306
Pyrethrin I
CID 5281045
Bioallethrin
CID 15558638
S-Bioallethrin
CID 62829
Cinerin I
CID 5281547
cinerin II
CID 5281548
Jasmolin I
CID 12304687
Jasmolin II
CID 12304690
Pyrethrin 1
CID 6433154

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 579153) is (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is ROVGZAWFACYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)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) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 579153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).