(2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane

C12H22O2 — CID 146169552

IUPAC(2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane
SMILESC=CCCCCC[C@H]1O[C@@H]1COCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-12(14-11)10-13-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1
InChIKeyPDSRPURFZPVHGK-VXGBXAGGSA-N
MW198.31 g/mol
LogP2.93
Rot. Bonds9

About (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane

(2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane (PubChem CID 146169552) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane
PubChem CID146169552
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane
SMILESC=CCCCCC[C@H]1O[C@@H]1COCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-12(14-11)10-13-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1
InChIKeyPDSRPURFZPVHGK-VXGBXAGGSA-N
XLogP2.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane?
The IUPAC name of (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane (CID 146169552) is (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane.
What is the SMILES notation for (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane?
The canonical SMILES for (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane is C=CCCCCC[C@H]1O[C@@H]1COCC.
What is the InChIKey of (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane?
The InChIKey is PDSRPURFZPVHGK-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-12(14-11)10-13-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane?
(2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane has a molecular weight of 198.31 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(ethoxymethyl)-3-hept-6-enyloxirane is sourced from PubChem (CID 146169552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).