[(1S,3S)-3-ethenylcyclohexyl] acetate

C10H16O2 — CID 21128837

IUPAC[(1S,3S)-3-ethenylcyclohexyl] acetate
SMILESC=C[C@H]1CCC[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h3,9-10H,1,4-7H2,2H3/t9-,10-/m0/s1
InChIKeyMFFQZYIDSYOHOP-UWVGGRQHSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds2

About [(1S,3S)-3-ethenylcyclohexyl] acetate

[(1S,3S)-3-ethenylcyclohexyl] acetate (PubChem CID 21128837) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(1S,3S)-3-ethenylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-3-ethenylcyclohexyl] acetate
PubChem CID21128837
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(1S,3S)-3-ethenylcyclohexyl] acetate
SMILESC=C[C@H]1CCC[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h3,9-10H,1,4-7H2,2H3/t9-,10-/m0/s1
InChIKeyMFFQZYIDSYOHOP-UWVGGRQHSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-ethenylcyclohexyl] acetate?
The IUPAC name of [(1S,3S)-3-ethenylcyclohexyl] acetate (CID 21128837) is [(1S,3S)-3-ethenylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3S)-3-ethenylcyclohexyl] acetate?
The canonical SMILES for [(1S,3S)-3-ethenylcyclohexyl] acetate is C=C[C@H]1CCC[C@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3S)-3-ethenylcyclohexyl] acetate?
The InChIKey is MFFQZYIDSYOHOP-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h3,9-10H,1,4-7H2,2H3/t9-,10-/m0/s1.
What are the key properties of [(1S,3S)-3-ethenylcyclohexyl] acetate?
[(1S,3S)-3-ethenylcyclohexyl] acetate has a molecular weight of 168.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-ethenylcyclohexyl] acetate is sourced from PubChem (CID 21128837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).