methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate

C17H30O3 — CID 11000513

IUPACmethyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
SMILESCOC(=O)O[C@]1(/C=C/C(C)C)C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C17H30O3/c1-12(2)9-10-17(20-16(18)19-6)11-14(5)7-8-15(17)13(3)4/h9-10,12-15H,7-8,11H2,1-6H3/b10-9+/t14-,15+,17+/m0/s1
InChIKeyJCTGKAPAUMUXLE-IVBBAJINSA-N
MW282.42 g/mol
LogP4.81
Rot. Bonds4

About methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate

methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 11000513) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
PubChem CID11000513
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
SMILESCOC(=O)O[C@]1(/C=C/C(C)C)C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C17H30O3/c1-12(2)9-10-17(20-16(18)19-6)11-14(5)7-8-15(17)13(3)4/h9-10,12-15H,7-8,11H2,1-6H3/b10-9+/t14-,15+,17+/m0/s1
InChIKeyJCTGKAPAUMUXLE-IVBBAJINSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate with MolForge

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Related Compounds

(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
CID 162982824
methyl [(1R,2S,5R)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11821149
[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
CID 134854617
[3,7-Dimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)octa-1,6-dien-3-yl] hydrogen carbonate
CID 53788905
2-Methylbut-3-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 70582456
1-Methoxy-2-methyl-4-(2-methyl-5-propan-2-ylcyclohexyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 141081833
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-2-enyl carbonate
CID 173134590
3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 174785733
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 10762625
[(2S,5R)-1-ethenyl-5-methyl-2-propan-2-ylcyclohexyl] ethyl carbonate
CID 10858029
methyl [(1S,2R,5S)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11054218

Frequently Asked Questions

What is the IUPAC name of methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate (CID 11000513) is methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate is COC(=O)O[C@]1(/C=C/C(C)C)C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is JCTGKAPAUMUXLE-IVBBAJINSA-N. The full InChI is InChI=1S/C17H30O3/c1-12(2)9-10-17(20-16(18)19-6)11-14(5)7-8-15(17)13(3)4/h9-10,12-15H,7-8,11H2,1-6H3/b10-9+/t14-,15+,17+/m0/s1.
What are the key properties of methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate?
methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 282.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 11000513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).