1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one

C15H19ClO4 — CID 13269986

IUPAC1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)COc1ccc(Cl)cc1)C1OCCCO1
InChIInChI=1S/C15H19ClO4/c1-15(2,14-18-8-3-9-19-14)13(17)10-20-12-6-4-11(16)5-7-12/h4-7,14H,3,8-10H2,1-2H3
InChIKeyAENTYRHQCOBIQD-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.08
Rot. Bonds5

About 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one

1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one (PubChem CID 13269986) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
PubChem CID13269986
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)COc1ccc(Cl)cc1)C1OCCCO1
InChIInChI=1S/C15H19ClO4/c1-15(2,14-18-8-3-9-19-14)13(17)10-20-12-6-4-11(16)5-7-12/h4-7,14H,3,8-10H2,1-2H3
InChIKeyAENTYRHQCOBIQD-UHFFFAOYSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one (CID 13269986) is 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one is CC(C)(C(=O)COc1ccc(Cl)cc1)C1OCCCO1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
The InChIKey is AENTYRHQCOBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-15(2,14-18-8-3-9-19-14)13(17)10-20-12-6-4-11(16)5-7-12/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one has a molecular weight of 298.77 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 13269986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).