[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate

C13H22O4 — CID 11806813

IUPAC[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate
SMILESCCOC(C)O[C@@H]1CC=CC[C@H](OC(C)=O)C1
InChIInChI=1S/C13H22O4/c1-4-15-11(3)17-13-8-6-5-7-12(9-13)16-10(2)14/h5-6,11-13H,4,7-9H2,1-3H3/t11?,12-,13+/m0/s1
InChIKeyKRHWRHWZJAGLCL-LWNNLKQOSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds5

About [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate

[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate (PubChem CID 11806813) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate
PubChem CID11806813
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate
SMILESCCOC(C)O[C@@H]1CC=CC[C@H](OC(C)=O)C1
InChIInChI=1S/C13H22O4/c1-4-15-11(3)17-13-8-6-5-7-12(9-13)16-10(2)14/h5-6,11-13H,4,7-9H2,1-3H3/t11?,12-,13+/m0/s1
InChIKeyKRHWRHWZJAGLCL-LWNNLKQOSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate?
The IUPAC name of [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate (CID 11806813) is [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate?
The canonical SMILES for [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate is CCOC(C)O[C@@H]1CC=CC[C@H](OC(C)=O)C1.
What is the InChIKey of [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate?
The InChIKey is KRHWRHWZJAGLCL-LWNNLKQOSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-15-11(3)17-13-8-6-5-7-12(9-13)16-10(2)14/h5-6,11-13H,4,7-9H2,1-3H3/t11?,12-,13+/m0/s1.
What are the key properties of [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate?
[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate is sourced from PubChem (CID 11806813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).