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

C12H22O2 — CID 176603978

IUPAC2-[1-[(E)-prop-1-enoxy]ethyl]oxocane
SMILESC/C=C/OC(C)C1CCCCCCO1
InChIInChI=1S/C12H22O2/c1-3-9-13-11(2)12-8-6-4-5-7-10-14-12/h3,9,11-12H,4-8,10H2,1-2H3/b9-3+
InChIKeyHGAOBILBULOIRW-YCRREMRBSA-N
MW198.31 g/mol
LogP3.27
Rot. Bonds3

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

2-[1-[(E)-prop-1-enoxy]ethyl]oxocane (PubChem CID 176603978) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane.

Molecular Properties

Compound Name2-[1-[(E)-prop-1-enoxy]ethyl]oxocane
PubChem CID176603978
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-[1-[(E)-prop-1-enoxy]ethyl]oxocane
SMILESC/C=C/OC(C)C1CCCCCCO1
InChIInChI=1S/C12H22O2/c1-3-9-13-11(2)12-8-6-4-5-7-10-14-12/h3,9,11-12H,4-8,10H2,1-2H3/b9-3+
InChIKeyHGAOBILBULOIRW-YCRREMRBSA-N
XLogP3.27
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 ≤ 53.27
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-[1-[(E)-prop-1-enoxy]ethyl]oxocane?
The IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane (CID 176603978) is 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane.
What is the SMILES notation for 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane?
The canonical SMILES for 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane is C/C=C/OC(C)C1CCCCCCO1.
What is the InChIKey of 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane?
The InChIKey is HGAOBILBULOIRW-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-9-13-11(2)12-8-6-4-5-7-10-14-12/h3,9,11-12H,4-8,10H2,1-2H3/b9-3+.
What are the key properties of 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane?
2-[1-[(E)-prop-1-enoxy]ethyl]oxocane has a molecular weight of 198.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-prop-1-enoxy]ethyl]oxocane is sourced from PubChem (CID 176603978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).