4-(1-ethoxypropa-1,2-dienyl)oxocane

C12H20O2 — CID 163222819

IUPAC4-(1-ethoxypropa-1,2-dienyl)oxocane
SMILESC=C=C(OCC)C1CCCCOCC1
InChIInChI=1S/C12H20O2/c1-3-12(14-4-2)11-7-5-6-9-13-10-8-11/h11H,1,4-10H2,2H3
InChIKeyOYAOCXQIHRGUQN-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.90
Rot. Bonds3

About 4-(1-ethoxypropa-1,2-dienyl)oxocane

4-(1-ethoxypropa-1,2-dienyl)oxocane (PubChem CID 163222819) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(1-ethoxypropa-1,2-dienyl)oxocane.

Molecular Properties

Compound Name4-(1-ethoxypropa-1,2-dienyl)oxocane
PubChem CID163222819
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-(1-ethoxypropa-1,2-dienyl)oxocane
SMILESC=C=C(OCC)C1CCCCOCC1
InChIInChI=1S/C12H20O2/c1-3-12(14-4-2)11-7-5-6-9-13-10-8-11/h11H,1,4-10H2,2H3
InChIKeyOYAOCXQIHRGUQN-UHFFFAOYSA-N
XLogP2.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.90
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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Related Compounds

7-Methyl-2-methylideneoxocane
CID 89076778
4-[1-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176603572
4-(1-Ethenoxyethyl)oxocane
CID 176605209
3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene
CID 176969550

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxypropa-1,2-dienyl)oxocane?
The IUPAC name of 4-(1-ethoxypropa-1,2-dienyl)oxocane (CID 163222819) is 4-(1-ethoxypropa-1,2-dienyl)oxocane.
What is the SMILES notation for 4-(1-ethoxypropa-1,2-dienyl)oxocane?
The canonical SMILES for 4-(1-ethoxypropa-1,2-dienyl)oxocane is C=C=C(OCC)C1CCCCOCC1.
What is the InChIKey of 4-(1-ethoxypropa-1,2-dienyl)oxocane?
The InChIKey is OYAOCXQIHRGUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-12(14-4-2)11-7-5-6-9-13-10-8-11/h11H,1,4-10H2,2H3.
What are the key properties of 4-(1-ethoxypropa-1,2-dienyl)oxocane?
4-(1-ethoxypropa-1,2-dienyl)oxocane has a molecular weight of 196.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxypropa-1,2-dienyl)oxocane is sourced from PubChem (CID 163222819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).