3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane

C13H24O2 — CID 176603938

IUPAC3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
SMILESC/C=C/OCCC1(C)CCCCCOC1
InChIInChI=1S/C13H24O2/c1-3-9-14-11-8-13(2)7-5-4-6-10-15-12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyVVXQQGXSFLSAJN-YCRREMRBSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds4

About 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane

3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane (PubChem CID 176603938) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane.

Molecular Properties

Compound Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
PubChem CID176603938
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
SMILESC/C=C/OCCC1(C)CCCCCOC1
InChIInChI=1S/C13H24O2/c1-3-9-14-11-8-13(2)7-5-4-6-10-15-12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyVVXQQGXSFLSAJN-YCRREMRBSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
CID 176602975
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603298
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
CID 176603560
3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603898
3-(2-Ethenoxyethyl)-3-methyloxocane
CID 176603991
3-[2-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176604005

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
The IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane (CID 176603938) is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane.
What is the SMILES notation for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
The canonical SMILES for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane is C/C=C/OCCC1(C)CCCCCOC1.
What is the InChIKey of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
The InChIKey is VVXQQGXSFLSAJN-YCRREMRBSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-9-14-11-8-13(2)7-5-4-6-10-15-12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane is sourced from PubChem (CID 176603938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).