3-[3-(2-methylprop-1-enoxy)propyl]oxepane

C13H24O2 — CID 176604438

IUPAC3-[3-(2-methylprop-1-enoxy)propyl]oxepane
SMILESCC(C)=COCCCC1CCCCOC1
InChIInChI=1S/C13H24O2/c1-12(2)10-14-9-5-7-13-6-3-4-8-15-11-13/h10,13H,3-9,11H2,1-2H3
InChIKeyZDCMQVNTQBPEDZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds5

About 3-[3-(2-methylprop-1-enoxy)propyl]oxepane

3-[3-(2-methylprop-1-enoxy)propyl]oxepane (PubChem CID 176604438) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-[3-(2-methylprop-1-enoxy)propyl]oxepane.

Molecular Properties

Compound Name3-[3-(2-methylprop-1-enoxy)propyl]oxepane
PubChem CID176604438
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-[3-(2-methylprop-1-enoxy)propyl]oxepane
SMILESCC(C)=COCCCC1CCCCOC1
InChIInChI=1S/C13H24O2/c1-12(2)10-14-9-5-7-13-6-3-4-8-15-11-13/h10,13H,3-9,11H2,1-2H3
InChIKeyZDCMQVNTQBPEDZ-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-1-enoxy)propyl]oxepane?
The IUPAC name of 3-[3-(2-methylprop-1-enoxy)propyl]oxepane (CID 176604438) is 3-[3-(2-methylprop-1-enoxy)propyl]oxepane.
What is the SMILES notation for 3-[3-(2-methylprop-1-enoxy)propyl]oxepane?
The canonical SMILES for 3-[3-(2-methylprop-1-enoxy)propyl]oxepane is CC(C)=COCCCC1CCCCOC1.
What is the InChIKey of 3-[3-(2-methylprop-1-enoxy)propyl]oxepane?
The InChIKey is ZDCMQVNTQBPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-12(2)10-14-9-5-7-13-6-3-4-8-15-11-13/h10,13H,3-9,11H2,1-2H3.
What are the key properties of 3-[3-(2-methylprop-1-enoxy)propyl]oxepane?
3-[3-(2-methylprop-1-enoxy)propyl]oxepane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-1-enoxy)propyl]oxepane is sourced from PubChem (CID 176604438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).