2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane

C12H22O4 — CID 177262160

IUPAC2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane
SMILESC(CCOCCC1CO1)COCCC1CO1
InChIInChI=1S/C12H22O4/c1(5-13-7-3-11-9-15-11)2-6-14-8-4-12-10-16-12/h11-12H,1-10H2
InChIKeyNDUMDNLBTLSLCB-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.38
Rot. Bonds11

About 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane

2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane (PubChem CID 177262160) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane
PubChem CID177262160
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane
SMILESC(CCOCCC1CO1)COCCC1CO1
InChIInChI=1S/C12H22O4/c1(5-13-7-3-11-9-15-11)2-6-14-8-4-12-10-16-12/h11-12H,1-10H2
InChIKeyNDUMDNLBTLSLCB-UHFFFAOYSA-N
XLogP1.38
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane?
The IUPAC name of 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane (CID 177262160) is 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane.
What is the SMILES notation for 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane?
The canonical SMILES for 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane is C(CCOCCC1CO1)COCCC1CO1.
What is the InChIKey of 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane?
The InChIKey is NDUMDNLBTLSLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1(5-13-7-3-11-9-15-11)2-6-14-8-4-12-10-16-12/h11-12H,1-10H2.
What are the key properties of 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane?
2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane has a molecular weight of 230.30 g/mol, XLogP of 1.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane is sourced from PubChem (CID 177262160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).