2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane

C14H26O3 — CID 170053104

IUPAC2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane
SMILESC=CCOC(C)(C)CCOC(C)(C)CC1CO1
InChIInChI=1S/C14H26O3/c1-6-8-16-13(2,3)7-9-17-14(4,5)10-12-11-15-12/h6,12H,1,7-11H2,2-5H3
InChIKeyUXIZFHNOVRSRQO-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.94
Rot. Bonds9

About 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane

2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane (PubChem CID 170053104) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane.

Molecular Properties

Compound Name2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane
PubChem CID170053104
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane
SMILESC=CCOC(C)(C)CCOC(C)(C)CC1CO1
InChIInChI=1S/C14H26O3/c1-6-8-16-13(2,3)7-9-17-14(4,5)10-12-11-15-12/h6,12H,1,7-11H2,2-5H3
InChIKeyUXIZFHNOVRSRQO-UHFFFAOYSA-N
XLogP2.94
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane?
The IUPAC name of 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane (CID 170053104) is 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane.
What is the SMILES notation for 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane?
The canonical SMILES for 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane is C=CCOC(C)(C)CCOC(C)(C)CC1CO1.
What is the InChIKey of 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane?
The InChIKey is UXIZFHNOVRSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-8-16-13(2,3)7-9-17-14(4,5)10-12-11-15-12/h6,12H,1,7-11H2,2-5H3.
What are the key properties of 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane?
2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane has a molecular weight of 242.36 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(3-methyl-3-prop-2-enoxybutoxy)propyl]oxirane is sourced from PubChem (CID 170053104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).