3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one

C16H22O3 — CID 126711979

IUPAC3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one
SMILESCC1OC(C)(C)OC1C(=O)CCC1=CC=CC=CC1
InChIInChI=1S/C16H22O3/c1-12-15(19-16(2,3)18-12)14(17)11-10-13-8-6-4-5-7-9-13/h4-8,12,15H,9-11H2,1-3H3
InChIKeyHOVBHQYQXNLWDA-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.32
Rot. Bonds4

About 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one

3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one (PubChem CID 126711979) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one
PubChem CID126711979
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one
SMILESCC1OC(C)(C)OC1C(=O)CCC1=CC=CC=CC1
InChIInChI=1S/C16H22O3/c1-12-15(19-16(2,3)18-12)14(17)11-10-13-8-6-4-5-7-9-13/h4-8,12,15H,9-11H2,1-3H3
InChIKeyHOVBHQYQXNLWDA-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
The IUPAC name of 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one (CID 126711979) is 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one.
What is the SMILES notation for 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
The canonical SMILES for 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one is CC1OC(C)(C)OC1C(=O)CCC1=CC=CC=CC1.
What is the InChIKey of 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
The InChIKey is HOVBHQYQXNLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-15(19-16(2,3)18-12)14(17)11-10-13-8-6-4-5-7-9-13/h4-8,12,15H,9-11H2,1-3H3.
What are the key properties of 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one is sourced from PubChem (CID 126711979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).