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

C12H22O2 — CID 176603898

IUPAC3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
SMILESC/C=C/OCCC1CCCCCOC1
InChIInChI=1S/C12H22O2/c1-2-8-13-10-7-12-6-4-3-5-9-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+
InChIKeyBLJUYAJWOFYAAW-KRXBUXKQSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds4

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

3-[2-[(E)-prop-1-enoxy]ethyl]oxocane (PubChem CID 176603898) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane.

Molecular Properties

Compound Name3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
PubChem CID176603898
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
SMILESC/C=C/OCCC1CCCCCOC1
InChIInChI=1S/C12H22O2/c1-2-8-13-10-7-12-6-4-3-5-9-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+
InChIKeyBLJUYAJWOFYAAW-KRXBUXKQSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Prop-1-enoxymethylcyclododecane
CID 54007413
[(Z)-prop-1-enoxy]methylcyclododecane
CID 70555643
1,4-Bis(prop-1-enoxymethyl)cycloheptane
CID 89780934
1,2-Bis(prop-1-enoxymethyl)cycloheptane
CID 89781102
4-[[(E)-prop-1-enoxy]methyl]nonane
CID 140116732
2-Ethoxy-2-methyl-3-(2-prop-1-enoxyethyl)undecane
CID 151466540
8-Methyl-1-prop-1-enoxynonane
CID 152729157
3-(Prop-1-enoxymethyl)octane
CID 175183005
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
CID 176602975
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
CID 176603560
2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
CID 176603609

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
The IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane (CID 176603898) is 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane.
What is the SMILES notation for 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
The canonical SMILES for 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane is C/C=C/OCCC1CCCCCOC1.
What is the InChIKey of 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
The InChIKey is BLJUYAJWOFYAAW-KRXBUXKQSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-8-13-10-7-12-6-4-3-5-9-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+.
What are the key properties of 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane?
3-[2-[(E)-prop-1-enoxy]ethyl]oxocane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-prop-1-enoxy]ethyl]oxocane is sourced from PubChem (CID 176603898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).