2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane

C14H28O2 — CID 2924887

IUPAC2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane
SMILESCCCCC(CC)C1OC(C)CC(C)(C)O1
InChIInChI=1S/C14H28O2/c1-6-8-9-12(7-2)13-15-11(3)10-14(4,5)16-13/h11-13H,6-10H2,1-5H3
InChIKeyRNNZTHKVAQBLJZ-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.13
Rot. Bonds5

About 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane

2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane (PubChem CID 2924887) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane
PubChem CID2924887
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane
SMILESCCCCC(CC)C1OC(C)CC(C)(C)O1
InChIInChI=1S/C14H28O2/c1-6-8-9-12(7-2)13-15-11(3)10-14(4,5)16-13/h11-13H,6-10H2,1-5H3
InChIKeyRNNZTHKVAQBLJZ-UHFFFAOYSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane?
The IUPAC name of 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane (CID 2924887) is 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane?
The canonical SMILES for 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane is CCCCC(CC)C1OC(C)CC(C)(C)O1.
What is the InChIKey of 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane?
The InChIKey is RNNZTHKVAQBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-8-9-12(7-2)13-15-11(3)10-14(4,5)16-13/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane?
2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane has a molecular weight of 228.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-4,4,6-trimethyl-1,3-dioxane is sourced from PubChem (CID 2924887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).