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

C16H30O2 — CID 176605253

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane
SMILESCCC1(CCCOC=C(C)C)CCCCCCO1
InChIInChI=1S/C16H30O2/c1-4-16(10-7-5-6-8-13-18-16)11-9-12-17-14-15(2)3/h14H,4-13H2,1-3H3
InChIKeyVJOQNMFXPBAGCS-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.84
Rot. Bonds6

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

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane (PubChem CID 176605253) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane
PubChem CID176605253
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane
SMILESCCC1(CCCOC=C(C)C)CCCCCCO1
InChIInChI=1S/C16H30O2/c1-4-16(10-7-5-6-8-13-18-16)11-9-12-17-14-15(2)3/h14H,4-13H2,1-3H3
InChIKeyVJOQNMFXPBAGCS-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.84
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-Methoxy-2-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]undecane
CID 150933337
2-Ethoxy-3-(2-methoxyethyl)-2-methylundecane;2-methylprop-1-ene
CID 160337220
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
CID 176602975
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyloxocane
CID 176603278
2-Ethyl-2-(2-methylprop-1-enoxymethyl)oxocane
CID 176603287
2-Methyl-2-(2-methylprop-1-enoxymethyl)oxocane
CID 176603429
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
CID 176603560
4-[1-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176603572
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxane
CID 176603700
3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603898
3-[2-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176604005

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane (CID 176605253) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane is CCC1(CCCOC=C(C)C)CCCCCCO1.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane?
The InChIKey is VJOQNMFXPBAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-16(10-7-5-6-8-13-18-16)11-9-12-17-14-15(2)3/h14H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane has a molecular weight of 254.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane is sourced from PubChem (CID 176605253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).