[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate

C12H18O2 — CID 6951358

IUPAC[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
SMILESC=C(C)[C@H]1CC=C(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m0/s1
InChIKeyYTHRBOFHFYZBRJ-NWDGAFQWSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate

[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate (PubChem CID 6951358) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
PubChem CID6951358
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
SMILESC=C(C)[C@H]1CC=C(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m0/s1
InChIKeyYTHRBOFHFYZBRJ-NWDGAFQWSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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 [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate (CID 6951358) is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate is C=C(C)[C@H]1CC=C(C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
The InChIKey is YTHRBOFHFYZBRJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m0/s1.
What are the key properties of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 6951358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).