2-(4-ethenoxybutoxymethyl)oxirane

C9H16O3 — CID 12963102

IUPAC2-(4-ethenoxybutoxymethyl)oxirane
SMILESC=COCCCCOCC1CO1
InChIInChI=1S/C9H16O3/c1-2-10-5-3-4-6-11-7-9-8-12-9/h2,9H,1,3-8H2
InChIKeyLQTJDGFTPKMODO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.34
Rot. Bonds8

About 2-(4-ethenoxybutoxymethyl)oxirane

2-(4-ethenoxybutoxymethyl)oxirane (PubChem CID 12963102) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(4-ethenoxybutoxymethyl)oxirane.

Molecular Properties

Compound Name2-(4-ethenoxybutoxymethyl)oxirane
PubChem CID12963102
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(4-ethenoxybutoxymethyl)oxirane
SMILESC=COCCCCOCC1CO1
InChIInChI=1S/C9H16O3/c1-2-10-5-3-4-6-11-7-9-8-12-9/h2,9H,1,3-8H2
InChIKeyLQTJDGFTPKMODO-UHFFFAOYSA-N
XLogP1.34
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenoxybutoxymethyl)oxirane?
The IUPAC name of 2-(4-ethenoxybutoxymethyl)oxirane (CID 12963102) is 2-(4-ethenoxybutoxymethyl)oxirane.
What is the SMILES notation for 2-(4-ethenoxybutoxymethyl)oxirane?
The canonical SMILES for 2-(4-ethenoxybutoxymethyl)oxirane is C=COCCCCOCC1CO1.
What is the InChIKey of 2-(4-ethenoxybutoxymethyl)oxirane?
The InChIKey is LQTJDGFTPKMODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-10-5-3-4-6-11-7-9-8-12-9/h2,9H,1,3-8H2.
What are the key properties of 2-(4-ethenoxybutoxymethyl)oxirane?
2-(4-ethenoxybutoxymethyl)oxirane has a molecular weight of 172.22 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenoxybutoxymethyl)oxirane is sourced from PubChem (CID 12963102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).