4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one

C15H20O3 — CID 5368083

IUPAC4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one
SMILESCC1=C(/C=C/C2(C)OCCO2)C(C)(C)C(=O)C=C1
InChIInChI=1S/C15H20O3/c1-11-5-6-13(16)14(2,3)12(11)7-8-15(4)17-9-10-18-15/h5-8H,9-10H2,1-4H3/b8-7+
InChIKeyUWBWDLLBJHOUKG-BQYQJAHWSA-N
MW248.32 g/mol
LogP2.79
Rot. Bonds2

About 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one

4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one (PubChem CID 5368083) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one
PubChem CID5368083
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one
SMILESCC1=C(/C=C/C2(C)OCCO2)C(C)(C)C(=O)C=C1
InChIInChI=1S/C15H20O3/c1-11-5-6-13(16)14(2,3)12(11)7-8-15(4)17-9-10-18-15/h5-8H,9-10H2,1-4H3/b8-7+
InChIKeyUWBWDLLBJHOUKG-BQYQJAHWSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one (CID 5368083) is 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one is CC1=C(/C=C/C2(C)OCCO2)C(C)(C)C(=O)C=C1.
What is the InChIKey of 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one?
The InChIKey is UWBWDLLBJHOUKG-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-5-6-13(16)14(2,3)12(11)7-8-15(4)17-9-10-18-15/h5-8H,9-10H2,1-4H3/b8-7+.
What are the key properties of 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one?
4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-5-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 5368083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).