2-(1-ethenoxybutoxymethyl)oxirane

C9H16O3 — CID 87772830

IUPAC2-(1-ethenoxybutoxymethyl)oxirane
SMILESC=COC(CCC)OCC1CO1
InChIInChI=1S/C9H16O3/c1-3-5-9(10-4-2)12-7-8-6-11-8/h4,8-9H,2-3,5-7H2,1H3
InChIKeyJNDBHSFWRSEPKC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.69
Rot. Bonds7

About 2-(1-ethenoxybutoxymethyl)oxirane

2-(1-ethenoxybutoxymethyl)oxirane (PubChem CID 87772830) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(1-ethenoxybutoxymethyl)oxirane.

Molecular Properties

Compound Name2-(1-ethenoxybutoxymethyl)oxirane
PubChem CID87772830
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(1-ethenoxybutoxymethyl)oxirane
SMILESC=COC(CCC)OCC1CO1
InChIInChI=1S/C9H16O3/c1-3-5-9(10-4-2)12-7-8-6-11-8/h4,8-9H,2-3,5-7H2,1H3
InChIKeyJNDBHSFWRSEPKC-UHFFFAOYSA-N
XLogP1.69
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
CID 176729435
2-[1-(oxiran-2-yl)butoxymethyl]oxirane
CID 151610662
2-(4-ethenoxyoctoxymethyl)oxirane
CID 175156365
2-[2-[3-(oxiran-2-ylmethoxy)hex-1-en-2-yloxy]hex-1-en-3-yloxymethyl]oxirane
CID 175223439
2-(oxiran-2-ylmethoxy)hexan-3-amine
CID 163429320
2-(tetradecan-4-yloxymethyl)oxirane
CID 172858851
2-(1-iodoethoxymethyl)oxirane
CID 89194519
triethyl 1-(oxiran-2-ylmethoxy)propyl silicate
CID 87343649
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-(propan-2-yloxymethyl)oxirane
CID 159998967
2-[2-(oxiran-2-ylmethoxy)pentan-3-yloxymethyl]oxirane
CID 101275344
2-(1-chlorobutan-2-yloxymethyl)oxirane
CID 58763744

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenoxybutoxymethyl)oxirane?
The IUPAC name of 2-(1-ethenoxybutoxymethyl)oxirane (CID 87772830) is 2-(1-ethenoxybutoxymethyl)oxirane.
What is the SMILES notation for 2-(1-ethenoxybutoxymethyl)oxirane?
The canonical SMILES for 2-(1-ethenoxybutoxymethyl)oxirane is C=COC(CCC)OCC1CO1.
What is the InChIKey of 2-(1-ethenoxybutoxymethyl)oxirane?
The InChIKey is JNDBHSFWRSEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-9(10-4-2)12-7-8-6-11-8/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 2-(1-ethenoxybutoxymethyl)oxirane?
2-(1-ethenoxybutoxymethyl)oxirane has a molecular weight of 172.22 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenoxybutoxymethyl)oxirane is sourced from PubChem (CID 87772830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).