3-(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

C15H20O4 — CID 139904536

IUPAC3-(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(C2OCC3OCOC32)C1
InChIInChI=1S/C15H20O4/c1-8(2)10-4-11(9(3)12(16)5-10)14-15-13(6-17-14)18-7-19-15/h10,13-15H,1,4-7H2,2-3H3
InChIKeyLLDASRMHCRTIQO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.00
Rot. Bonds2

About 3-(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-(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 139904536) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(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-(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 CID139904536
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(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(C2OCC3OCOC32)C1
InChIInChI=1S/C15H20O4/c1-8(2)10-4-11(9(3)12(16)5-10)14-15-13(6-17-14)18-7-19-15/h10,13-15H,1,4-7H2,2-3H3
InChIKeyLLDASRMHCRTIQO-UHFFFAOYSA-N
XLogP2.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.00
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-(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-(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 139904536) is 3-(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-(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-(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(C2OCC3OCOC32)C1.
What is the InChIKey of 3-(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 LLDASRMHCRTIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(2)10-4-11(9(3)12(16)5-10)14-15-13(6-17-14)18-7-19-15/h10,13-15H,1,4-7H2,2-3H3.
What are the key properties of 3-(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-(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 264.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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 139904536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).