2-phenoxyethanol;tridec-2-enenitrile

C21H33NO2 — CID 69342140

IUPAC2-phenoxyethanol;tridec-2-enenitrile
SMILESCCCCCCCCCCC=CC#N.OCCOc1ccccc1
InChIInChI=1S/C13H23N.C8H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;9-6-7-10-8-4-2-1-3-5-8/h11-12H,2-10H2,1H3;1-5,9H,6-7H2
InChIKeyOIIHLVMZGBJFBM-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.65
Rot. Bonds12

About 2-phenoxyethanol;tridec-2-enenitrile

2-phenoxyethanol;tridec-2-enenitrile (PubChem CID 69342140) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-phenoxyethanol;tridec-2-enenitrile.

Molecular Properties

Compound Name2-phenoxyethanol;tridec-2-enenitrile
PubChem CID69342140
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name2-phenoxyethanol;tridec-2-enenitrile
SMILESCCCCCCCCCCC=CC#N.OCCOc1ccccc1
InChIInChI=1S/C13H23N.C8H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;9-6-7-10-8-4-2-1-3-5-8/h11-12H,2-10H2,1H3;1-5,9H,6-7H2
InChIKeyOIIHLVMZGBJFBM-UHFFFAOYSA-N
XLogP5.65
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethanol;tetradecan-1-ol
CID 118450850
benzene;ethane;heptane;methane;2-phenoxyethanol;propane
CID 158024882
CID 70492452
CID 70492452
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
(E)-undec-2-enenitrile
CID 6538104
3-undec-1-enoxypropoxybenzene
CID 154368140
pentoxybenzene;undecane
CID 174778179
dodecoxybenzene;ethene;hydrate
CID 174804981
(2E,6E)-trideca-2,6-dienenitrile
CID 129206622
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
2-[2-(2-dodecoxyethoxy)ethoxy]ethanol;ethylbenzene;2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 91565565
2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate
CID 11012548

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethanol;tridec-2-enenitrile?
The IUPAC name of 2-phenoxyethanol;tridec-2-enenitrile (CID 69342140) is 2-phenoxyethanol;tridec-2-enenitrile.
What is the SMILES notation for 2-phenoxyethanol;tridec-2-enenitrile?
The canonical SMILES for 2-phenoxyethanol;tridec-2-enenitrile is CCCCCCCCCCC=CC#N.OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethanol;tridec-2-enenitrile?
The InChIKey is OIIHLVMZGBJFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N.C8H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;9-6-7-10-8-4-2-1-3-5-8/h11-12H,2-10H2,1H3;1-5,9H,6-7H2.
What are the key properties of 2-phenoxyethanol;tridec-2-enenitrile?
2-phenoxyethanol;tridec-2-enenitrile has a molecular weight of 331.50 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethanol;tridec-2-enenitrile is sourced from PubChem (CID 69342140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).