[(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate

C13H22O3 — CID 134486708

IUPAC[(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate
SMILESCCC1=C[C@H](OC(=O)OC)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-11-7-12(16-13(14)15-5)10(4)8(2)9(11)3/h7-10,12H,6H2,1-5H3/t8-,9-,10+,12-/m0/s1
InChIKeyKIDVUIBGNCPZQS-GUDRVLHUSA-N
MW226.32 g/mol
LogP3.40
Rot. Bonds2

About [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate

[(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate (PubChem CID 134486708) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate
PubChem CID134486708
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate
SMILESCCC1=C[C@H](OC(=O)OC)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-11-7-12(16-13(14)15-5)10(4)8(2)9(11)3/h7-10,12H,6H2,1-5H3/t8-,9-,10+,12-/m0/s1
InChIKeyKIDVUIBGNCPZQS-GUDRVLHUSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate?
The IUPAC name of [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate (CID 134486708) is [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate.
What is the SMILES notation for [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate?
The canonical SMILES for [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate is CCC1=C[C@H](OC(=O)OC)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate?
The InChIKey is KIDVUIBGNCPZQS-GUDRVLHUSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-11-7-12(16-13(14)15-5)10(4)8(2)9(11)3/h7-10,12H,6H2,1-5H3/t8-,9-,10+,12-/m0/s1.
What are the key properties of [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate?
[(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate has a molecular weight of 226.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R)-3-ethyl-4,5,6-trimethylcyclohex-2-en-1-yl] methyl carbonate is sourced from PubChem (CID 134486708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).