3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C17H24O4 — CID 139958608

IUPAC3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(C2OCC3OC(C)(C)OC32)C1
InChIInChI=1S/C17H24O4/c1-9(2)11-6-12(10(3)13(18)7-11)15-16-14(8-19-15)20-17(4,5)21-16/h11,14-16H,1,6-8H2,2-5H3
InChIKeyFTIOAWNHBGHCAO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.78
Rot. Bonds2

About 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 139958608) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID139958608
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(C2OCC3OC(C)(C)OC32)C1
InChIInChI=1S/C17H24O4/c1-9(2)11-6-12(10(3)13(18)7-11)15-16-14(8-19-15)20-17(4,5)21-16/h11,14-16H,1,6-8H2,2-5H3
InChIKeyFTIOAWNHBGHCAO-UHFFFAOYSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 139958608) is 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(C2OCC3OC(C)(C)OC32)C1.
What is the InChIKey of 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is FTIOAWNHBGHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(2)11-6-12(10(3)13(18)7-11)15-16-14(8-19-15)20-17(4,5)21-16/h11,14-16H,1,6-8H2,2-5H3.
What are the key properties of 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 139958608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).