cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C15H20O3 — CID 91580142

IUPACcis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@H](C(=O)O[C@H]2C=CC(=O)C2)C1(C)C
InChIInChI=1S/C15H20O3/c1-9(2)7-12-13(15(12,3)4)14(17)18-11-6-5-10(16)8-11/h5-7,11-13H,8H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyVXGGRSDMMDFTMK-RWMBFGLXSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds3

About cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 91580142) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID91580142
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namecis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@H](C(=O)O[C@H]2C=CC(=O)C2)C1(C)C
InChIInChI=1S/C15H20O3/c1-9(2)7-12-13(15(12,3)4)14(17)18-11-6-5-10(16)8-11/h5-7,11-13H,8H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyVXGGRSDMMDFTMK-RWMBFGLXSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Allethrins
CID 11442
Pyrethrin II
CID 5281555
Prallethrin
CID 9839306
Pyrethrin I
CID 5281045
Bioallethrin
CID 15558638
Cinerin I
CID 5281547
S-Bioallethrin
CID 62829
cinerin II
CID 5281548
Jasmolin I
CID 12304687
Jasmolin II
CID 12304690
(-)-trans-(S)-allethrin
CID 908624
[(1R)-2-Methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 16403316

Frequently Asked Questions

What is the IUPAC name of cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 91580142) is cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@H]1[C@H](C(=O)O[C@H]2C=CC(=O)C2)C1(C)C.
What is the InChIKey of cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is VXGGRSDMMDFTMK-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)7-12-13(15(12,3)4)14(17)18-11-6-5-10(16)8-11/h5-7,11-13H,8H2,1-4H3/t11-,12-,13+/m0/s1.
What are the key properties of cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 91580142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).