2-(2-methylpropyl)-1,3-dioxan-5-one

C8H14O3 — CID 59066801

IUPAC2-(2-methylpropyl)-1,3-dioxan-5-one
SMILESCC(C)CC1OCC(=O)CO1
InChIInChI=1S/C8H14O3/c1-6(2)3-8-10-4-7(9)5-11-8/h6,8H,3-5H2,1-2H3
InChIKeyBFPHIZMCQCHSLB-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About 2-(2-methylpropyl)-1,3-dioxan-5-one

2-(2-methylpropyl)-1,3-dioxan-5-one (PubChem CID 59066801) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3-dioxan-5-one
PubChem CID59066801
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(2-methylpropyl)-1,3-dioxan-5-one
SMILESCC(C)CC1OCC(=O)CO1
InChIInChI=1S/C8H14O3/c1-6(2)3-8-10-4-7(9)5-11-8/h6,8H,3-5H2,1-2H3
InChIKeyBFPHIZMCQCHSLB-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3-dioxan-5-one?
The IUPAC name of 2-(2-methylpropyl)-1,3-dioxan-5-one (CID 59066801) is 2-(2-methylpropyl)-1,3-dioxan-5-one.
What is the SMILES notation for 2-(2-methylpropyl)-1,3-dioxan-5-one?
The canonical SMILES for 2-(2-methylpropyl)-1,3-dioxan-5-one is CC(C)CC1OCC(=O)CO1.
What is the InChIKey of 2-(2-methylpropyl)-1,3-dioxan-5-one?
The InChIKey is BFPHIZMCQCHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)3-8-10-4-7(9)5-11-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,3-dioxan-5-one?
2-(2-methylpropyl)-1,3-dioxan-5-one has a molecular weight of 158.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3-dioxan-5-one is sourced from PubChem (CID 59066801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).