(4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile

C15H27NO2 — CID 134890490

IUPAC(4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile
SMILESCCCCC[C@@]1(C#N)C[C@H](C(C)C)OC(C)(C)O1
InChIInChI=1S/C15H27NO2/c1-6-7-8-9-15(11-16)10-13(12(2)3)17-14(4,5)18-15/h12-13H,6-10H2,1-5H3/t13-,15+/m1/s1
InChIKeyIJKZLQQONJFRNT-HIFRSBDPSA-N
MW253.39 g/mol
LogP4.03
Rot. Bonds5

About (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile

(4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile (PubChem CID 134890490) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile
PubChem CID134890490
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile
SMILESCCCCC[C@@]1(C#N)C[C@H](C(C)C)OC(C)(C)O1
InChIInChI=1S/C15H27NO2/c1-6-7-8-9-15(11-16)10-13(12(2)3)17-14(4,5)18-15/h12-13H,6-10H2,1-5H3/t13-,15+/m1/s1
InChIKeyIJKZLQQONJFRNT-HIFRSBDPSA-N
XLogP4.03
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile (CID 134890490) is (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile is CCCCC[C@@]1(C#N)C[C@H](C(C)C)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile?
The InChIKey is IJKZLQQONJFRNT-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H27NO2/c1-6-7-8-9-15(11-16)10-13(12(2)3)17-14(4,5)18-15/h12-13H,6-10H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile?
(4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile has a molecular weight of 253.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 134890490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).