4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one

C12H18O3 — CID 560108

IUPAC4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(C)C1OCCCO1
InChIInChI=1S/C12H18O3/c1-9-8-10(13)4-5-12(9,2)11-14-6-3-7-15-11/h8,11H,3-7H2,1-2H3
InChIKeyYDDHCGCMHNSYIU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds1

About 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one

4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one (PubChem CID 560108) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one
PubChem CID560108
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(C)C1OCCCO1
InChIInChI=1S/C12H18O3/c1-9-8-10(13)4-5-12(9,2)11-14-6-3-7-15-11/h8,11H,3-7H2,1-2H3
InChIKeyYDDHCGCMHNSYIU-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one (CID 560108) is 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one is CC1=CC(=O)CCC1(C)C1OCCCO1.
What is the InChIKey of 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
The InChIKey is YDDHCGCMHNSYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-8-10(13)4-5-12(9,2)11-14-6-3-7-15-11/h8,11H,3-7H2,1-2H3.
What are the key properties of 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-2-yl)-3,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 560108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).