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

C14H26O2 — CID 176603560

IUPAC3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
SMILESCC(C)=COCCC1(C)CCCCCOC1
InChIInChI=1S/C14H26O2/c1-13(2)11-15-10-8-14(3)7-5-4-6-9-16-12-14/h11H,4-10,12H2,1-3H3
InChIKeyRRZDLVLDFOAUHM-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.91
Rot. Bonds4

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

3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane (PubChem CID 176603560) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane.

Molecular Properties

Compound Name3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
PubChem CID176603560
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
SMILESCC(C)=COCCC1(C)CCCCCOC1
InChIInChI=1S/C14H26O2/c1-13(2)11-15-10-8-14(3)7-5-4-6-9-16-12-14/h11H,4-10,12H2,1-3H3
InChIKeyRRZDLVLDFOAUHM-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.91
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-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
2-Ethyl-2-(2-methylprop-1-enoxymethyl)oxocane
CID 176603287
3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603898
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603938
3-(2-Ethenoxyethyl)-3-methyloxocane
CID 176603991
3-[2-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176604005
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methyloxocane
CID 176604054
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane
CID 176605253

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
The IUPAC name of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane (CID 176603560) is 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane.
What is the SMILES notation for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
The canonical SMILES for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane is CC(C)=COCCC1(C)CCCCCOC1.
What is the InChIKey of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
The InChIKey is RRZDLVLDFOAUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-13(2)11-15-10-8-14(3)7-5-4-6-9-16-12-14/h11H,4-10,12H2,1-3H3.
What are the key properties of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane has a molecular weight of 226.36 g/mol, XLogP of 3.91, 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-(2-methylprop-1-enoxy)ethyl]oxocane is sourced from PubChem (CID 176603560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).