ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate

C17H28O3 — CID 135050595

IUPACethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate
SMILESC=CCCC[C@@]1(C(=O)OCC)C(C)=CC(OC)C[C@@H]1C
InChIInChI=1S/C17H28O3/c1-6-8-9-10-17(16(18)20-7-2)13(3)11-15(19-5)12-14(17)4/h6,11,14-15H,1,7-10,12H2,2-5H3/t14-,15?,17+/m0/s1
InChIKeyPOVPZMMBUOZUTN-XJIUDMAQSA-N
MW280.41 g/mol
LogP3.89
Rot. Bonds7

About ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate

ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate (PubChem CID 135050595) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate
PubChem CID135050595
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate
SMILESC=CCCC[C@@]1(C(=O)OCC)C(C)=CC(OC)C[C@@H]1C
InChIInChI=1S/C17H28O3/c1-6-8-9-10-17(16(18)20-7-2)13(3)11-15(19-5)12-14(17)4/h6,11,14-15H,1,7-10,12H2,2-5H3/t14-,15?,17+/m0/s1
InChIKeyPOVPZMMBUOZUTN-XJIUDMAQSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(E,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
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(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
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(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate (CID 135050595) is ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate is C=CCCC[C@@]1(C(=O)OCC)C(C)=CC(OC)C[C@@H]1C.
What is the InChIKey of ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate?
The InChIKey is POVPZMMBUOZUTN-XJIUDMAQSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-8-9-10-17(16(18)20-7-2)13(3)11-15(19-5)12-14(17)4/h6,11,14-15H,1,7-10,12H2,2-5H3/t14-,15?,17+/m0/s1.
What are the key properties of ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate?
ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135050595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).