3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one

C15H22O3 — CID 10890334

IUPAC3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)C=CC1=O
InChIInChI=1S/C15H22O3/c1-10-11(16)6-7-15(4,5)12(10)13-17-8-14(2,3)9-18-13/h6-7,13H,8-9H2,1-5H3
InChIKeyDVNBFDJYNRBNQL-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds1

About 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one

3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 10890334) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one
PubChem CID10890334
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)C=CC1=O
InChIInChI=1S/C15H22O3/c1-10-11(16)6-7-15(4,5)12(10)13-17-8-14(2,3)9-18-13/h6-7,13H,8-9H2,1-5H3
InChIKeyDVNBFDJYNRBNQL-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one (CID 10890334) is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one is CC1=C(C2OCC(C)(C)CO2)C(C)(C)C=CC1=O.
What is the InChIKey of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is DVNBFDJYNRBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-11(16)6-7-15(4,5)12(10)13-17-8-14(2,3)9-18-13/h6-7,13H,8-9H2,1-5H3.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10890334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).