2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane

C8H12O2 — CID 89332563

IUPAC2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane
SMILESC=C(C)C(=C)OCC1CO1
InChIInChI=1S/C8H12O2/c1-6(2)7(3)9-4-8-5-10-8/h8H,1,3-5H2,2H3
InChIKeyDNFRSALZEURFSP-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.49
Rot. Bonds4

About 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane

2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane (PubChem CID 89332563) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane
PubChem CID89332563
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane
SMILESC=C(C)C(=C)OCC1CO1
InChIInChI=1S/C8H12O2/c1-6(2)7(3)9-4-8-5-10-8/h8H,1,3-5H2,2H3
InChIKeyDNFRSALZEURFSP-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-dien-2-yloxymethyl)oxirane?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane (CID 89332563) is 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane is C=C(C)C(=C)OCC1CO1.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane?
The InChIKey is DNFRSALZEURFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(2)7(3)9-4-8-5-10-8/h8H,1,3-5H2,2H3.
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxymethyl)oxirane?
2-(3-methylbuta-1,3-dien-2-yloxymethyl)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-dien-2-yloxymethyl)oxirane is sourced from PubChem (CID 89332563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).