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

C14H24O3 — CID 174582656

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate
SMILESCC=COC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H24O3/c1-5-8-16-14(15)17-13-9-11(4)6-7-12(13)10(2)3/h5,8,10-13H,6-7,9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyPPEQCWRISOWCFN-FRRDWIJNSA-N
MW240.34 g/mol
LogP4.13
Rot. Bonds3

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate (PubChem CID 174582656) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate
PubChem CID174582656
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate
SMILESCC=COC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H24O3/c1-5-8-16-14(15)17-13-9-11(4)6-7-12(13)10(2)3/h5,8,10-13H,6-7,9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyPPEQCWRISOWCFN-FRRDWIJNSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate (CID 174582656) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate is CC=COC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate?
The InChIKey is PPEQCWRISOWCFN-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-8-16-14(15)17-13-9-11(4)6-7-12(13)10(2)3/h5,8,10-13H,6-7,9H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate has a molecular weight of 240.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-1-enyl carbonate is sourced from PubChem (CID 174582656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).