4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile

C13H23NO2 — CID 114867119

IUPAC4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile
SMILESCCCC(O)(CCC)C1(C#N)CCOCC1
InChIInChI=1S/C13H23NO2/c1-3-5-13(15,6-4-2)12(11-14)7-9-16-10-8-12/h15H,3-10H2,1-2H3
InChIKeyPMQCLXQEDZDRCD-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.64
Rot. Bonds5

About 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile

4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile (PubChem CID 114867119) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile
PubChem CID114867119
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile
SMILESCCCC(O)(CCC)C1(C#N)CCOCC1
InChIInChI=1S/C13H23NO2/c1-3-5-13(15,6-4-2)12(11-14)7-9-16-10-8-12/h15H,3-10H2,1-2H3
InChIKeyPMQCLXQEDZDRCD-UHFFFAOYSA-N
XLogP2.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile (CID 114867119) is 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile is CCCC(O)(CCC)C1(C#N)CCOCC1.
What is the InChIKey of 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile?
The InChIKey is PMQCLXQEDZDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-5-13(15,6-4-2)12(11-14)7-9-16-10-8-12/h15H,3-10H2,1-2H3.
What are the key properties of 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile?
4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile has a molecular weight of 225.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile is sourced from PubChem (CID 114867119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).