ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane

C17H32O2 — CID 145353950

IUPACethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane
SMILESCC.CC.CC.CC1C2C=CC=C(OCC3CO3)C12
InChIInChI=1S/C11H14O2.3C2H6/c1-7-9-3-2-4-10(11(7)9)13-6-8-5-12-8;3*1-2/h2-4,7-9,11H,5-6H2,1H3;3*1-2H3
InChIKeyYAXTWBIVZRDRBN-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.82
Rot. Bonds3

About ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane

ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane (PubChem CID 145353950) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane.

Molecular Properties

Compound Nameethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane
PubChem CID145353950
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nameethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane
SMILESCC.CC.CC.CC1C2C=CC=C(OCC3CO3)C12
InChIInChI=1S/C11H14O2.3C2H6/c1-7-9-3-2-4-10(11(7)9)13-6-8-5-12-8;3*1-2/h2-4,7-9,11H,5-6H2,1H3;3*1-2H3
InChIKeyYAXTWBIVZRDRBN-UHFFFAOYSA-N
XLogP4.82
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane?
The IUPAC name of ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane (CID 145353950) is ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane.
What is the SMILES notation for ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane?
The canonical SMILES for ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane is CC.CC.CC.CC1C2C=CC=C(OCC3CO3)C12.
What is the InChIKey of ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane?
The InChIKey is YAXTWBIVZRDRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.3C2H6/c1-7-9-3-2-4-10(11(7)9)13-6-8-5-12-8;3*1-2/h2-4,7-9,11H,5-6H2,1H3;3*1-2H3.
What are the key properties of ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane?
ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane has a molecular weight of 268.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane is sourced from PubChem (CID 145353950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).