7-pentyloxepane-2-carbonitrile

C12H21NO — CID 10559768

IUPAC7-pentyloxepane-2-carbonitrile
SMILESCCCCCC1CCCCC(C#N)O1
InChIInChI=1S/C12H21NO/c1-2-3-4-7-11-8-5-6-9-12(10-13)14-11/h11-12H,2-9H2,1H3
InChIKeyVTKWIMMEBADHKI-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.42
Rot. Bonds4

About 7-pentyloxepane-2-carbonitrile

7-pentyloxepane-2-carbonitrile (PubChem CID 10559768) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 7-pentyloxepane-2-carbonitrile.

Molecular Properties

Compound Name7-pentyloxepane-2-carbonitrile
PubChem CID10559768
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name7-pentyloxepane-2-carbonitrile
SMILESCCCCCC1CCCCC(C#N)O1
InChIInChI=1S/C12H21NO/c1-2-3-4-7-11-8-5-6-9-12(10-13)14-11/h11-12H,2-9H2,1H3
InChIKeyVTKWIMMEBADHKI-UHFFFAOYSA-N
XLogP3.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.42
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

(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile
CID 130992933
2-tetradecyloxolane
CID 10683364
2-methyl-5-octadecyloxolane
CID 167511066
2-[(2S,6S)-6-hexyloxan-2-yl]cyclohexan-1-one
CID 102185075
(5-heptyloxolan-2-yl)methanol
CID 11820121
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830
[(2S,5R)-5-heptadecyloxolan-2-yl]methanol
CID 57189033
(2R,6R)-6-butyloxan-2-ol
CID 130757753
1-cyclohexyl-2-[(2R,6R)-6-hexyloxan-2-yl]ethanone
CID 101197924
(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane
CID 101186418
(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
CID 162408125

Frequently Asked Questions

What is the IUPAC name of 7-pentyloxepane-2-carbonitrile?
The IUPAC name of 7-pentyloxepane-2-carbonitrile (CID 10559768) is 7-pentyloxepane-2-carbonitrile.
What is the SMILES notation for 7-pentyloxepane-2-carbonitrile?
The canonical SMILES for 7-pentyloxepane-2-carbonitrile is CCCCCC1CCCCC(C#N)O1.
What is the InChIKey of 7-pentyloxepane-2-carbonitrile?
The InChIKey is VTKWIMMEBADHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-7-11-8-5-6-9-12(10-13)14-11/h11-12H,2-9H2,1H3.
What are the key properties of 7-pentyloxepane-2-carbonitrile?
7-pentyloxepane-2-carbonitrile has a molecular weight of 195.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyloxepane-2-carbonitrile is sourced from PubChem (CID 10559768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).