ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate

C13H20O3 — CID 135315960

IUPACethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)OCC)C1
InChIInChI=1S/C13H20O3/c1-5-15-13(14)16-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m1/s1
InChIKeyJWGIHQUJXVYEPL-VXGBXAGGSA-N
MW224.30 g/mol
LogP3.46
Rot. Bonds3

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

ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate (PubChem CID 135315960) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
PubChem CID135315960
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)OCC)C1
InChIInChI=1S/C13H20O3/c1-5-15-13(14)16-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m1/s1
InChIKeyJWGIHQUJXVYEPL-VXGBXAGGSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
CID 118478416
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
CID 50943567
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
CID 144949841
[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-phenylacetate
CID 3085725
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] nitrite
CID 169007971
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 57207982
(4S,6R)-6-ethenoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 14889719
(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 102192998
1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol
CID 140938951

Frequently Asked Questions

What is the IUPAC name of ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate?
The IUPAC name of ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate (CID 135315960) is ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate?
The canonical SMILES for ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate is C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)OCC)C1.
What is the InChIKey of ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate?
The InChIKey is JWGIHQUJXVYEPL-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-15-13(14)16-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m1/s1.
What are the key properties of ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate?
ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate has a molecular weight of 224.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 135315960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).