[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate

C12H20O2 — CID 23619656

IUPAC[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@H]1CC[C@H](C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11-,12-/m0/s1
InChIKeyTUSIZTVSUSBSQI-DLOVCJGASA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate

[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate (PubChem CID 23619656) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
PubChem CID23619656
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@H]1CC[C@H](C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11-,12-/m0/s1
InChIKeyTUSIZTVSUSBSQI-DLOVCJGASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dihydrocarvyl acetate
CID 30248
Isopulegyl acetate
CID 94579
Rhodinyl acetate
CID 8833
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetate
CID 494311
Menthadienyl acetate
CID 524461
Dihydrocarvyl acetate, (-)-
CID 6553874
(S)-3,7-Dimethyloct-7-enyl acetate
CID 23616650
Cyclohexanepropanol, alpha,2,2-trimethyl-6-methylene-, 1-acetate
CID 109409
[(3R)-3,7-dimethyloct-7-enyl] acetate
CID 36690979
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, 1-formate, (1R,2S,5R)-
CID 114419
Isodihydrocarveol acetate
CID 1268040
Butanoic acid, 2-methylene-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 106816

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate?
The IUPAC name of [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate (CID 23619656) is [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate is C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate?
The InChIKey is TUSIZTVSUSBSQI-DLOVCJGASA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11-,12-/m0/s1.
What are the key properties of [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate?
[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate is sourced from PubChem (CID 23619656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).