3-(2-ethenoxyethyl)-3-methyloxocane

C12H22O2 — CID 176603991

IUPAC3-(2-ethenoxyethyl)-3-methyloxocane
SMILESC=COCCC1(C)CCCCCOC1
InChIInChI=1S/C12H22O2/c1-3-13-10-8-12(2)7-5-4-6-9-14-11-12/h3H,1,4-11H2,2H3
InChIKeyRSBNQNGDAREFFE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-ethenoxyethyl)-3-methyloxocane

3-(2-ethenoxyethyl)-3-methyloxocane (PubChem CID 176603991) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(2-ethenoxyethyl)-3-methyloxocane.

Molecular Properties

Compound Name3-(2-ethenoxyethyl)-3-methyloxocane
PubChem CID176603991
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-(2-ethenoxyethyl)-3-methyloxocane
SMILESC=COCCC1(C)CCCCCOC1
InChIInChI=1S/C12H22O2/c1-3-13-10-8-12(2)7-5-4-6-9-14-11-12/h3H,1,4-11H2,2H3
InChIKeyRSBNQNGDAREFFE-UHFFFAOYSA-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

1-Ethenoxy-2,2-dimethyloctane
CID 19077771
1-Ethenoxy-2,2-dimethyldecane
CID 19077777
3-Ethyl-3,7,7-trimethyloxocane
CID 91511483
1-Ethenoxy-4,4,6,6-tetramethyloctane
CID 123195699
4,11-Bis(ethenoxymethyl)-4,11-dimethyltetradecane
CID 126727084
3-(5-Ethenoxypentyl)-3-ethyloxetane
CID 140206363
3-(6-Ethenoxyhexyl)-3-ethyloxetane
CID 140206367
1-Ethenoxy-9,9-dimethyldecane
CID 140365816
3-(Ethenoxymethyl)-3-ethyloctane
CID 150105335
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
CID 176603560
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603938
2-(3-Ethenoxypropyl)-2-ethyloxocane
CID 176604091

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenoxyethyl)-3-methyloxocane?
The IUPAC name of 3-(2-ethenoxyethyl)-3-methyloxocane (CID 176603991) is 3-(2-ethenoxyethyl)-3-methyloxocane.
What is the SMILES notation for 3-(2-ethenoxyethyl)-3-methyloxocane?
The canonical SMILES for 3-(2-ethenoxyethyl)-3-methyloxocane is C=COCCC1(C)CCCCCOC1.
What is the InChIKey of 3-(2-ethenoxyethyl)-3-methyloxocane?
The InChIKey is RSBNQNGDAREFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-13-10-8-12(2)7-5-4-6-9-14-11-12/h3H,1,4-11H2,2H3.
What are the key properties of 3-(2-ethenoxyethyl)-3-methyloxocane?
3-(2-ethenoxyethyl)-3-methyloxocane 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-ethenoxyethyl)-3-methyloxocane is sourced from PubChem (CID 176603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).