2-dodecyl-2-heptyl-1,3-dioxane

C23H46O2 — CID 89440122

IUPAC2-dodecyl-2-heptyl-1,3-dioxane
SMILESCCCCCCCCCCCCC1(CCCCCCC)OCCCO1
InChIInChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-15-17-20-23(24-21-18-22-25-23)19-16-14-8-6-4-2/h3-22H2,1-2H3
InChIKeyRJOZCNJMNIPWMF-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.79
Rot. Bonds17

About 2-dodecyl-2-heptyl-1,3-dioxane

2-dodecyl-2-heptyl-1,3-dioxane (PubChem CID 89440122) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-dodecyl-2-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-dodecyl-2-heptyl-1,3-dioxane
PubChem CID89440122
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name2-dodecyl-2-heptyl-1,3-dioxane
SMILESCCCCCCCCCCCCC1(CCCCCCC)OCCCO1
InChIInChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-15-17-20-23(24-21-18-22-25-23)19-16-14-8-6-4-2/h3-22H2,1-2H3
InChIKeyRJOZCNJMNIPWMF-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-2-propyl-1,3-dioxane
CID 89440265
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane
CID 143254980
2-hexyl-2-(2-methylpropyl)-1,3-dioxane
CID 89440656
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
2-heptyl-2-oct-7-ynyl-1,3-dioxolane
CID 57412166
2-hexyl-2-oct-7-ynyl-1,3-dioxolane
CID 71517735
[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol
CID 10961485

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-heptyl-1,3-dioxane?
The IUPAC name of 2-dodecyl-2-heptyl-1,3-dioxane (CID 89440122) is 2-dodecyl-2-heptyl-1,3-dioxane.
What is the SMILES notation for 2-dodecyl-2-heptyl-1,3-dioxane?
The canonical SMILES for 2-dodecyl-2-heptyl-1,3-dioxane is CCCCCCCCCCCCC1(CCCCCCC)OCCCO1.
What is the InChIKey of 2-dodecyl-2-heptyl-1,3-dioxane?
The InChIKey is RJOZCNJMNIPWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-15-17-20-23(24-21-18-22-25-23)19-16-14-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of 2-dodecyl-2-heptyl-1,3-dioxane?
2-dodecyl-2-heptyl-1,3-dioxane has a molecular weight of 354.62 g/mol, XLogP of 7.79, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-heptyl-1,3-dioxane is sourced from PubChem (CID 89440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).