2-(3-methylbuta-1,3-dienoxymethyl)oxirane

C8H12O2 — CID 57211047

IUPAC2-(3-methylbuta-1,3-dienoxymethyl)oxirane
SMILESC=C(C)C=COCC1CO1
InChIInChI=1S/C8H12O2/c1-7(2)3-4-9-5-8-6-10-8/h3-4,8H,1,5-6H2,2H3
InChIKeyFKRNUDHBTGMGMQ-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.49
Rot. Bonds4

About 2-(3-methylbuta-1,3-dienoxymethyl)oxirane

2-(3-methylbuta-1,3-dienoxymethyl)oxirane (PubChem CID 57211047) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dienoxymethyl)oxirane.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dienoxymethyl)oxirane
PubChem CID57211047
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-(3-methylbuta-1,3-dienoxymethyl)oxirane
SMILESC=C(C)C=COCC1CO1
InChIInChI=1S/C8H12O2/c1-7(2)3-4-9-5-8-6-10-8/h3-4,8H,1,5-6H2,2H3
InChIKeyFKRNUDHBTGMGMQ-UHFFFAOYSA-N
XLogP1.49
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(3-methylbuta-1,3-dienoxymethyl)oxirane?
The IUPAC name of 2-(3-methylbuta-1,3-dienoxymethyl)oxirane (CID 57211047) is 2-(3-methylbuta-1,3-dienoxymethyl)oxirane.
What is the SMILES notation for 2-(3-methylbuta-1,3-dienoxymethyl)oxirane?
The canonical SMILES for 2-(3-methylbuta-1,3-dienoxymethyl)oxirane is C=C(C)C=COCC1CO1.
What is the InChIKey of 2-(3-methylbuta-1,3-dienoxymethyl)oxirane?
The InChIKey is FKRNUDHBTGMGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)3-4-9-5-8-6-10-8/h3-4,8H,1,5-6H2,2H3.
What are the key properties of 2-(3-methylbuta-1,3-dienoxymethyl)oxirane?
2-(3-methylbuta-1,3-dienoxymethyl)oxirane has a molecular weight of 140.18 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dienoxymethyl)oxirane is sourced from PubChem (CID 57211047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).