3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one

C15H22O3 — CID 51003351

IUPAC3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C1(C)OCCO1
InChIInChI=1S/C15H22O3/c1-11-9-12(16)10-14(2,3)13(11)5-6-15(4)17-7-8-18-15/h5-6,9,13H,7-8,10H2,1-4H3/b6-5+
InChIKeyCPXBAPJTXAOVBP-AATRIKPKSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds2

About 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one

3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one (PubChem CID 51003351) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one
PubChem CID51003351
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C1(C)OCCO1
InChIInChI=1S/C15H22O3/c1-11-9-12(16)10-14(2,3)13(11)5-6-15(4)17-7-8-18-15/h5-6,9,13H,7-8,10H2,1-4H3/b6-5+
InChIKeyCPXBAPJTXAOVBP-AATRIKPKSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one (CID 51003351) is 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1/C=C/C1(C)OCCO1.
What is the InChIKey of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
The InChIKey is CPXBAPJTXAOVBP-AATRIKPKSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-9-12(16)10-14(2,3)13(11)5-6-15(4)17-7-8-18-15/h5-6,9,13H,7-8,10H2,1-4H3/b6-5+.
What are the key properties of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one?
3,5,5-trimethyl-4-[(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 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 51003351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).