2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one

C14H26O3 — CID 23249716

IUPAC2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one
SMILESCCCCC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C14H26O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h12H,6-10H2,1-5H3
InChIKeyADQVHPMMGAMGFP-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.31
Rot. Bonds5

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

2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one (PubChem CID 23249716) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one
PubChem CID23249716
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one
SMILESCCCCC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C14H26O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h12H,6-10H2,1-5H3
InChIKeyADQVHPMMGAMGFP-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one (CID 23249716) is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one is CCCCC(=O)C(C)(C)C1CCOC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one?
The InChIKey is ADQVHPMMGAMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h12H,6-10H2,1-5H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one?
2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one is sourced from PubChem (CID 23249716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).