3-dodecyloxolane-3-carbonitrile

C17H31NO — CID 65392721

IUPAC3-dodecyloxolane-3-carbonitrile
SMILESCCCCCCCCCCCCC1(C#N)CCOC1
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-18)13-14-19-16-17/h2-14,16H2,1H3
InChIKeyHYISNRGJMHMOEI-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.23
Rot. Bonds11

About 3-dodecyloxolane-3-carbonitrile

3-dodecyloxolane-3-carbonitrile (PubChem CID 65392721) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-dodecyloxolane-3-carbonitrile.

Molecular Properties

Compound Name3-dodecyloxolane-3-carbonitrile
PubChem CID65392721
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name3-dodecyloxolane-3-carbonitrile
SMILESCCCCCCCCCCCCC1(C#N)CCOC1
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-18)13-14-19-16-17/h2-14,16H2,1H3
InChIKeyHYISNRGJMHMOEI-UHFFFAOYSA-N
XLogP5.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.23
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

4-butyloxane-4-carbonitrile
CID 65392922
3-(3-hydroxypropyl)oxolane-3-carbonitrile
CID 130513834
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
3-(2-cyclopentylethyl)oxolane-3-carbonitrile
CID 130479200
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
3-pent-4-ynyloxane-3-carbonitrile
CID 130513901
3-(bromomethyl)-3-nonyloxolane
CID 66050745
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908

Frequently Asked Questions

What is the IUPAC name of 3-dodecyloxolane-3-carbonitrile?
The IUPAC name of 3-dodecyloxolane-3-carbonitrile (CID 65392721) is 3-dodecyloxolane-3-carbonitrile.
What is the SMILES notation for 3-dodecyloxolane-3-carbonitrile?
The canonical SMILES for 3-dodecyloxolane-3-carbonitrile is CCCCCCCCCCCCC1(C#N)CCOC1.
What is the InChIKey of 3-dodecyloxolane-3-carbonitrile?
The InChIKey is HYISNRGJMHMOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-18)13-14-19-16-17/h2-14,16H2,1H3.
What are the key properties of 3-dodecyloxolane-3-carbonitrile?
3-dodecyloxolane-3-carbonitrile has a molecular weight of 265.44 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyloxolane-3-carbonitrile is sourced from PubChem (CID 65392721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).