2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane

C12H18O2 — CID 11557456

IUPAC2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane
SMILESC#CCOC1(CC2CO2)CCCCC1
InChIInChI=1S/C12H18O2/c1-2-8-14-12(9-11-10-13-11)6-4-3-5-7-12/h1,11H,3-10H2
InChIKeyHQCHOSAHDDEZTJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.13
Rot. Bonds4

About 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane

2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane (PubChem CID 11557456) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane
PubChem CID11557456
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane
SMILESC#CCOC1(CC2CO2)CCCCC1
InChIInChI=1S/C12H18O2/c1-2-8-14-12(9-11-10-13-11)6-4-3-5-7-12/h1,11H,3-10H2
InChIKeyHQCHOSAHDDEZTJ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane?
The IUPAC name of 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane (CID 11557456) is 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane.
What is the SMILES notation for 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane?
The canonical SMILES for 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane is C#CCOC1(CC2CO2)CCCCC1.
What is the InChIKey of 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane?
The InChIKey is HQCHOSAHDDEZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-8-14-12(9-11-10-13-11)6-4-3-5-7-12/h1,11H,3-10H2.
What are the key properties of 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane?
2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane has a molecular weight of 194.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-prop-2-ynoxycyclohexyl)methyl]oxirane is sourced from PubChem (CID 11557456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).