4-[3-(2-methylprop-1-enoxy)propyl]oxane

C12H22O2 — CID 176603549

IUPAC4-[3-(2-methylprop-1-enoxy)propyl]oxane
SMILESCC(C)=COCCCC1CCOCC1
InChIInChI=1S/C12H22O2/c1-11(2)10-14-7-3-4-12-5-8-13-9-6-12/h10,12H,3-9H2,1-2H3
InChIKeyPABVLTNCQDNQHN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds5

About 4-[3-(2-methylprop-1-enoxy)propyl]oxane

4-[3-(2-methylprop-1-enoxy)propyl]oxane (PubChem CID 176603549) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-[3-(2-methylprop-1-enoxy)propyl]oxane.

Molecular Properties

Compound Name4-[3-(2-methylprop-1-enoxy)propyl]oxane
PubChem CID176603549
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-[3-(2-methylprop-1-enoxy)propyl]oxane
SMILESCC(C)=COCCCC1CCOCC1
InChIInChI=1S/C12H22O2/c1-11(2)10-14-7-3-4-12-5-8-13-9-6-12/h10,12H,3-9H2,1-2H3
InChIKeyPABVLTNCQDNQHN-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
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

3-(2-Methylprop-1-enoxymethyl)heptane
CID 87667908
4-(2-Methylprop-2-enyl)oxane
CID 145466490
4-[3-[(E)-prop-1-enoxy]propyl]oxane
CID 176603165
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane
CID 176603191
3-[1-(2-Methylprop-1-enoxy)ethyl]oxane
CID 176603720
4-(2-Methylprop-1-enoxymethyl)oxane
CID 176603828
4-[2-(2-Methylprop-1-enoxy)ethyl]oxane
CID 176604140
3-[3-(2-Methylprop-1-enoxy)propyl]oxolane
CID 176604361
3-[3-(2-Methylprop-1-enoxy)propyl]oxane
CID 176604413
4-[1-(2-Methylprop-1-enoxy)ethyl]oxane
CID 176604502
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxane
CID 176604638
3-[2-[(E)-prop-1-enoxy]ethyl]oxane
CID 176604779

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylprop-1-enoxy)propyl]oxane?
The IUPAC name of 4-[3-(2-methylprop-1-enoxy)propyl]oxane (CID 176603549) is 4-[3-(2-methylprop-1-enoxy)propyl]oxane.
What is the SMILES notation for 4-[3-(2-methylprop-1-enoxy)propyl]oxane?
The canonical SMILES for 4-[3-(2-methylprop-1-enoxy)propyl]oxane is CC(C)=COCCCC1CCOCC1.
What is the InChIKey of 4-[3-(2-methylprop-1-enoxy)propyl]oxane?
The InChIKey is PABVLTNCQDNQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2)10-14-7-3-4-12-5-8-13-9-6-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 4-[3-(2-methylprop-1-enoxy)propyl]oxane?
4-[3-(2-methylprop-1-enoxy)propyl]oxane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylprop-1-enoxy)propyl]oxane is sourced from PubChem (CID 176603549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).