[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate

C13H24O3 — CID 10443772

IUPAC[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate
SMILESCCCCCC[C@@H](OC(C)=O)[C@@H]1OC1(C)C
InChIInChI=1S/C13H24O3/c1-5-6-7-8-9-11(15-10(2)14)12-13(3,4)16-12/h11-12H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyMVCSOGYPMNUBCA-NEPJUHHUSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds7

About [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate

[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate (PubChem CID 10443772) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate
PubChem CID10443772
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate
SMILESCCCCCC[C@@H](OC(C)=O)[C@@H]1OC1(C)C
InChIInChI=1S/C13H24O3/c1-5-6-7-8-9-11(15-10(2)14)12-13(3,4)16-12/h11-12H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyMVCSOGYPMNUBCA-NEPJUHHUSA-N
XLogP3.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxytetradecyl acetate
CID 88785738
1-(1,3-dioxolan-2-yl)pentyl acetate
CID 10058668
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
[(3S)-nonan-3-yl] acetate
CID 76967958
1-iododecyl acetate
CID 155063034
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
1-methylsulfanylhexyl acetate
CID 135365333
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
2,2-dimethyl-3-[(3R)-3-methylnonyl]oxirane
CID 11052980
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate?
The IUPAC name of [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate (CID 10443772) is [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate?
The canonical SMILES for [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate is CCCCCC[C@@H](OC(C)=O)[C@@H]1OC1(C)C.
What is the InChIKey of [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate?
The InChIKey is MVCSOGYPMNUBCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-6-7-8-9-11(15-10(2)14)12-13(3,4)16-12/h11-12H,5-9H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate?
[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate has a molecular weight of 228.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate is sourced from PubChem (CID 10443772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).