3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane

C9H16O3 — CID 75009606

IUPAC3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane
SMILESC=C(C)C1OOC(C)(C)OC1C
InChIInChI=1S/C9H16O3/c1-6(2)8-7(3)10-9(4,5)12-11-8/h7-8H,1H2,2-5H3
InChIKeyDXAMQHXSLXTRGT-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.03
Rot. Bonds1

About 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane

3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane (PubChem CID 75009606) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane.

Molecular Properties

Compound Name3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane
PubChem CID75009606
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane
SMILESC=C(C)C1OOC(C)(C)OC1C
InChIInChI=1S/C9H16O3/c1-6(2)8-7(3)10-9(4,5)12-11-8/h7-8H,1H2,2-5H3
InChIKeyDXAMQHXSLXTRGT-UHFFFAOYSA-N
XLogP2.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(9S)-9-propan-2-yl-8-prop-1-en-2-yl-6,7,10-trioxaspiro[4.5]decane
CID 44391125
(4S)-4-methyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 44391140
(5S)-3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane
CID 44391120
(5R,6R)-3,3-diethyl-5-methyl-6-prop-1-en-2-yl-1,2,4-trioxane
CID 10987268
(8R,9R)-9-methyl-8-prop-1-en-2-yl-6,7,10-trioxaspiro[4.5]decane
CID 11745613
(5R,6R)-3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane
CID 101224202
(3R,4R)-4-methyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 101224203
(8S,9S)-9-methyl-8-prop-1-en-2-yl-6,7,10-trioxaspiro[4.5]decane
CID 124653675
(5R,6R)-3-ethyl-5-methyl-6-prop-1-en-2-yl-1,2,4-trioxane
CID 134992685
(5R,6R)-3,5-dimethyl-6-prop-1-en-2-yl-1,2,4-trioxane
CID 134992785
(3R,4R)-4-butyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 44473595
(3S,4S)-4-ethyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 44473748

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane?
The IUPAC name of 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane (CID 75009606) is 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane.
What is the SMILES notation for 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane?
The canonical SMILES for 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane is C=C(C)C1OOC(C)(C)OC1C.
What is the InChIKey of 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane?
The InChIKey is DXAMQHXSLXTRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8-7(3)10-9(4,5)12-11-8/h7-8H,1H2,2-5H3.
What are the key properties of 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane?
3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane has a molecular weight of 172.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-6-prop-1-en-2-yl-1,2,4-trioxane is sourced from PubChem (CID 75009606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).