1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one

C13H22O3 — CID 102370090

IUPAC1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one
SMILESO=C(CCC1OCCCO1)C1CCCCC1
InChIInChI=1S/C13H22O3/c14-12(11-5-2-1-3-6-11)7-8-13-15-9-4-10-16-13/h11,13H,1-10H2
InChIKeyLAATVMCIMOKKQD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds4

About 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one

1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one (PubChem CID 102370090) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one
PubChem CID102370090
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one
SMILESO=C(CCC1OCCCO1)C1CCCCC1
InChIInChI=1S/C13H22O3/c14-12(11-5-2-1-3-6-11)7-8-13-15-9-4-10-16-13/h11,13H,1-10H2
InChIKeyLAATVMCIMOKKQD-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one?
The IUPAC name of 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one (CID 102370090) is 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one?
The canonical SMILES for 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one is O=C(CCC1OCCCO1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one?
The InChIKey is LAATVMCIMOKKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c14-12(11-5-2-1-3-6-11)7-8-13-15-9-4-10-16-13/h11,13H,1-10H2.
What are the key properties of 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one?
1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one is sourced from PubChem (CID 102370090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).