2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one

C23H36O3 — CID 134977641

IUPAC2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one
SMILESC=CCC1(C(=O)C(=C=C(C)CC2(C)OCCO2)CCCC)CCCCC1
InChIInChI=1S/C23H36O3/c1-5-7-11-20(17-19(3)18-22(4)25-15-16-26-22)21(24)23(12-6-2)13-9-8-10-14-23/h6H,2,5,7-16,18H2,1,3-4H3
InChIKeyLKJKXTQQHSZSCZ-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.90
Rot. Bonds9

About 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one

2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one (PubChem CID 134977641) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one.

Molecular Properties

Compound Name2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one
PubChem CID134977641
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one
SMILESC=CCC1(C(=O)C(=C=C(C)CC2(C)OCCO2)CCCC)CCCCC1
InChIInChI=1S/C23H36O3/c1-5-7-11-20(17-19(3)18-22(4)25-15-16-26-22)21(24)23(12-6-2)13-9-8-10-14-23/h6H,2,5,7-16,18H2,1,3-4H3
InChIKeyLKJKXTQQHSZSCZ-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one?
The IUPAC name of 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one (CID 134977641) is 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one.
What is the SMILES notation for 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one?
The canonical SMILES for 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one is C=CCC1(C(=O)C(=C=C(C)CC2(C)OCCO2)CCCC)CCCCC1.
What is the InChIKey of 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one?
The InChIKey is LKJKXTQQHSZSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-7-11-20(17-19(3)18-22(4)25-15-16-26-22)21(24)23(12-6-2)13-9-8-10-14-23/h6H,2,5,7-16,18H2,1,3-4H3.
What are the key properties of 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one?
2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]-1-(1-prop-2-enylcyclohexyl)hexan-1-one is sourced from PubChem (CID 134977641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).