2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane

C12H18O2 — CID 101456886

IUPAC2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane
SMILESC=C=CC1(OCC2CO2)CCCCC1
InChIInChI=1S/C12H18O2/c1-2-6-12(7-4-3-5-8-12)14-10-11-9-13-11/h6,11H,1,3-5,7-10H2
InChIKeyLNOZLDAJLKLZDV-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.45
Rot. Bonds4

About 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane

2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane (PubChem CID 101456886) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane
PubChem CID101456886
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane
SMILESC=C=CC1(OCC2CO2)CCCCC1
InChIInChI=1S/C12H18O2/c1-2-6-12(7-4-3-5-8-12)14-10-11-9-13-11/h6,11H,1,3-5,7-10H2
InChIKeyLNOZLDAJLKLZDV-UHFFFAOYSA-N
XLogP2.45
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.45
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 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
The IUPAC name of 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane (CID 101456886) is 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
The canonical SMILES for 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane is C=C=CC1(OCC2CO2)CCCCC1.
What is the InChIKey of 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
The InChIKey is LNOZLDAJLKLZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-6-12(7-4-3-5-8-12)14-10-11-9-13-11/h6,11H,1,3-5,7-10H2.
What are the key properties of 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane?
2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane has a molecular weight of 194.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propa-1,2-dienylcyclohexyl)oxymethyl]oxirane is sourced from PubChem (CID 101456886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).