ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane

C14H30O2 — CID 144504372

IUPACethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane
SMILESCC.CC(C)CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C12H24O2.C2H6/c1-10(2)6-7-12(5)13-8-11(3,4)9-14-12;1-2/h10H,6-9H2,1-5H3;1-2H3
InChIKeyVPVZMHQCTYONBM-UHFFFAOYSA-N
MW230.39 g/mol
LogP4.24
Rot. Bonds3

About ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane

ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane (PubChem CID 144504372) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane.

Molecular Properties

Compound Nameethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane
PubChem CID144504372
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Nameethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane
SMILESCC.CC(C)CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C12H24O2.C2H6/c1-10(2)6-7-12(5)13-8-11(3,4)9-14-12;1-2/h10H,6-9H2,1-5H3;1-2H3
InChIKeyVPVZMHQCTYONBM-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane?
The IUPAC name of ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane (CID 144504372) is ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane.
What is the SMILES notation for ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane?
The canonical SMILES for ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane is CC.CC(C)CCC1(C)OCC(C)(C)CO1.
What is the InChIKey of ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane?
The InChIKey is VPVZMHQCTYONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C2H6/c1-10(2)6-7-12(5)13-8-11(3,4)9-14-12;1-2/h10H,6-9H2,1-5H3;1-2H3.
What are the key properties of ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane?
ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane has a molecular weight of 230.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane is sourced from PubChem (CID 144504372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).