1-(1,3-dioxan-2-yl)-4-methylpentan-3-one

C10H18O3 — CID 102370089

IUPAC1-(1,3-dioxan-2-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCC1OCCCO1
InChIInChI=1S/C10H18O3/c1-8(2)9(11)4-5-10-12-6-3-7-13-10/h8,10H,3-7H2,1-2H3
InChIKeyXPQWUQNWJUGHSW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds4

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

1-(1,3-dioxan-2-yl)-4-methylpentan-3-one (PubChem CID 102370089) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)-4-methylpentan-3-one
PubChem CID102370089
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-(1,3-dioxan-2-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCC1OCCCO1
InChIInChI=1S/C10H18O3/c1-8(2)9(11)4-5-10-12-6-3-7-13-10/h8,10H,3-7H2,1-2H3
InChIKeyXPQWUQNWJUGHSW-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one (CID 102370089) is 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one is CC(C)C(=O)CCC1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one?
The InChIKey is XPQWUQNWJUGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)9(11)4-5-10-12-6-3-7-13-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one?
1-(1,3-dioxan-2-yl)-4-methylpentan-3-one has a molecular weight of 186.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-2-yl)-4-methylpentan-3-one is sourced from PubChem (CID 102370089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).