2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane

C12H22O2 — CID 176603609

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
SMILESC/C=C/OCC1(C)CCCCCCO1
InChIInChI=1S/C12H22O2/c1-3-9-13-11-12(2)8-6-4-5-7-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyQLTFQFSECIRWDQ-YCRREMRBSA-N
MW198.31 g/mol
LogP3.28
Rot. Bonds3

About 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane

2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane (PubChem CID 176603609) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
PubChem CID176603609
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
SMILESC/C=C/OCC1(C)CCCCCCO1
InChIInChI=1S/C12H22O2/c1-3-9-13-11-12(2)8-6-4-5-7-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyQLTFQFSECIRWDQ-YCRREMRBSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane (CID 176603609) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane is C/C=C/OCC1(C)CCCCCCO1.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
The InChIKey is QLTFQFSECIRWDQ-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-9-13-11-12(2)8-6-4-5-7-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane has a molecular weight of 198.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane is sourced from PubChem (CID 176603609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).