[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate

C12H20O2 — CID 101205202

IUPAC[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate
SMILESCCCCCCC1=C[C@@H]1COC(C)=O
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-11-8-12(11)9-14-10(2)13/h8,12H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyYSKKUZIGABDXEE-GFCCVEGCSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds7

About [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate

[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate (PubChem CID 101205202) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate
PubChem CID101205202
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate
SMILESCCCCCCC1=C[C@@H]1COC(C)=O
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-11-8-12(11)9-14-10(2)13/h8,12H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyYSKKUZIGABDXEE-GFCCVEGCSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
CID 101147163
1,3-dihexylcyclopropene
CID 22621674
2-acetyloxyethyl acetate;hexane
CID 137406148
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
octane;propyl acetate
CID 174786724
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
CID 162323537
CID 162323537
alumane;hexyl acetate
CID 174832794

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate (CID 101205202) is [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate is CCCCCCC1=C[C@@H]1COC(C)=O.
What is the InChIKey of [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate?
The InChIKey is YSKKUZIGABDXEE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-11-8-12(11)9-14-10(2)13/h8,12H,3-7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate?
[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate is sourced from PubChem (CID 101205202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).