[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate

C12H18O3 — CID 11052913

IUPAC[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
SMILESCC(=O)C[C@H]1[C@@H](/C=C/OC(C)=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-8(13)7-11-10(12(11,3)4)5-6-15-9(2)14/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11+/m1/s1
InChIKeyUJTGILZNIOEWLG-PVTPVBHGSA-N
MW210.27 g/mol
LogP2.31
Rot. Bonds4

About [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate

[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate (PubChem CID 11052913) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
PubChem CID11052913
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
SMILESCC(=O)C[C@H]1[C@@H](/C=C/OC(C)=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-8(13)7-11-10(12(11,3)4)5-6-15-9(2)14/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11+/m1/s1
InChIKeyUJTGILZNIOEWLG-PVTPVBHGSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]propan-2-one
CID 23451681
2-[2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropyl]acetic acid
CID 15965673
1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
CID 130763704
[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate
CID 11745897
2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetaldehyde
CID 10888310
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
CID 12835794
2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid
CID 44631748
[(Z)-2-cyclohexylethenyl] acetate
CID 13396784
[(E)-prop-1-enyl] acetate
CID 637917
1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one
CID 13461989
2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile
CID 7463116

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate?
The IUPAC name of [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate (CID 11052913) is [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate.
What is the SMILES notation for [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate?
The canonical SMILES for [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate is CC(=O)C[C@H]1[C@@H](/C=C/OC(C)=O)C1(C)C.
What is the InChIKey of [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate?
The InChIKey is UJTGILZNIOEWLG-PVTPVBHGSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)7-11-10(12(11,3)4)5-6-15-9(2)14/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11+/m1/s1.
What are the key properties of [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate?
[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate is sourced from PubChem (CID 11052913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).