[(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate

C11H16O2 — CID 10511585

IUPAC[(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate
SMILESC=CC1=C[C@@H](OC(C)=O)C[C@@H](C)C1
InChIInChI=1S/C11H16O2/c1-4-10-5-8(2)6-11(7-10)13-9(3)12/h4,7-8,11H,1,5-6H2,2-3H3/t8-,11-/m0/s1
InChIKeyFZPOZBOTNMZKGZ-KWQFWETISA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds2

About [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate

[(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate (PubChem CID 10511585) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate
PubChem CID10511585
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate
SMILESC=CC1=C[C@@H](OC(C)=O)C[C@@H](C)C1
InChIInChI=1S/C11H16O2/c1-4-10-5-8(2)6-11(7-10)13-9(3)12/h4,7-8,11H,1,5-6H2,2-3H3/t8-,11-/m0/s1
InChIKeyFZPOZBOTNMZKGZ-KWQFWETISA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(1R,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10848449
2-(3-ethenylcyclopent-2-en-1-yl)propan-2-yl acetate
CID 101186446
[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
CID 139646465
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
methyl 5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
CID 71348965
(5-ethenyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl) acetate
CID 140709226
methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
CID 11770157
[(1R)-3-[(E)-2-methoxyethenyl]cyclohex-2-en-1-yl] acetate
CID 101022571
[(1R)-3-prop-1-en-2-ylcyclopent-2-en-1-yl] acetate
CID 56590409
1-ethenyl-5-methylcyclohexene
CID 13382650
(4,8-dimethyl-2-prop-2-enylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 175477796
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate (CID 10511585) is [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate is C=CC1=C[C@@H](OC(C)=O)C[C@@H](C)C1.
What is the InChIKey of [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is FZPOZBOTNMZKGZ-KWQFWETISA-N. The full InChI is InChI=1S/C11H16O2/c1-4-10-5-8(2)6-11(7-10)13-9(3)12/h4,7-8,11H,1,5-6H2,2-3H3/t8-,11-/m0/s1.
What are the key properties of [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate?
[(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 180.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-ethenyl-5-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10511585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).