3-(4-methylpentoxy)pentanenitrile

C11H21NO — CID 43368158

IUPAC3-(4-methylpentoxy)pentanenitrile
SMILESCCC(CC#N)OCCCC(C)C
InChIInChI=1S/C11H21NO/c1-4-11(7-8-12)13-9-5-6-10(2)3/h10-11H,4-7,9H2,1-3H3
InChIKeyTXYAMWRWWXMXMK-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.13
Rot. Bonds7

About 3-(4-methylpentoxy)pentanenitrile

3-(4-methylpentoxy)pentanenitrile (PubChem CID 43368158) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-(4-methylpentoxy)pentanenitrile.

Molecular Properties

Compound Name3-(4-methylpentoxy)pentanenitrile
PubChem CID43368158
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-(4-methylpentoxy)pentanenitrile
SMILESCCC(CC#N)OCCCC(C)C
InChIInChI=1S/C11H21NO/c1-4-11(7-8-12)13-9-5-6-10(2)3/h10-11H,4-7,9H2,1-3H3
InChIKeyTXYAMWRWWXMXMK-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.13
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

3-(3-methylbutoxy)pentanenitrile
CID 43367899
3-(2-methoxyethoxy)pentanenitrile
CID 43175037
N-methyl-2-(4-methylpentoxy)-N-propylbutan-1-amine
CID 164557205
2-(4-methylpentoxy)propane-1,3-diol
CID 141356566
5-pentan-3-yloxypentan-2-ol
CID 175260271
1-(2-butoxybutoxy)-17-methyloctadecane
CID 126586639
3-[chloro(4-methylpentoxy)methyl]pentane
CID 23124418
2-(4-methylpentoxy)pentan-3-amine
CID 43127709
1-hexan-3-yloxy-4-methylhexane
CID 142047921
3-(2,2,3,3-tetrafluoropropoxy)pentanenitrile
CID 43368186
2-methyl-10-(11-methyldodecan-3-yloxy)dodecane
CID 158091351
4-methyl-1-(3-methylbutan-2-yloxy)pentane
CID 123348302

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentoxy)pentanenitrile?
The IUPAC name of 3-(4-methylpentoxy)pentanenitrile (CID 43368158) is 3-(4-methylpentoxy)pentanenitrile.
What is the SMILES notation for 3-(4-methylpentoxy)pentanenitrile?
The canonical SMILES for 3-(4-methylpentoxy)pentanenitrile is CCC(CC#N)OCCCC(C)C.
What is the InChIKey of 3-(4-methylpentoxy)pentanenitrile?
The InChIKey is TXYAMWRWWXMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-11(7-8-12)13-9-5-6-10(2)3/h10-11H,4-7,9H2,1-3H3.
What are the key properties of 3-(4-methylpentoxy)pentanenitrile?
3-(4-methylpentoxy)pentanenitrile has a molecular weight of 183.29 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentoxy)pentanenitrile is sourced from PubChem (CID 43368158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).