2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one

C15H22O3 — CID 5376816

IUPAC2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C2(C)OCCO2)C(C)(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-11-12(14(2,3)7-6-13(11)16)5-8-15(4)17-9-10-18-15/h5,8H,6-7,9-10H2,1-4H3/b8-5+
InChIKeyRGNZSVJVYIOWHC-VMPITWQZSA-N
MW250.34 g/mol
LogP3.01
Rot. Bonds2

About 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one (PubChem CID 5376816) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one
PubChem CID5376816
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C2(C)OCCO2)C(C)(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-11-12(14(2,3)7-6-13(11)16)5-8-15(4)17-9-10-18-15/h5,8H,6-7,9-10H2,1-4H3/b8-5+
InChIKeyRGNZSVJVYIOWHC-VMPITWQZSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one (CID 5376816) is 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one is CC1=C(/C=C/C2(C)OCCO2)C(C)(C)CCC1=O.
What is the InChIKey of 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
The InChIKey is RGNZSVJVYIOWHC-VMPITWQZSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-12(14(2,3)7-6-13(11)16)5-8-15(4)17-9-10-18-15/h5,8H,6-7,9-10H2,1-4H3/b8-5+.
What are the key properties of 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 5376816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).