(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile

C17H28ClNO2 — CID 10710346

IUPAC(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile
SMILESCCOC(C)OC(C#N)CC/C(C)=C/CC/C(C)=C/CCl
InChIInChI=1S/C17H28ClNO2/c1-5-20-16(4)21-17(13-19)10-9-14(2)7-6-8-15(3)11-12-18/h7,11,16-17H,5-6,8-10,12H2,1-4H3/b14-7+,15-11+
InChIKeyVQKBAIUZTFFROQ-LRDJDILRSA-N
MW313.87 g/mol
LogP4.97
Rot. Bonds11

About (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile

(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile (PubChem CID 10710346) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile.

Molecular Properties

Compound Name(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile
PubChem CID10710346
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile
SMILESCCOC(C)OC(C#N)CC/C(C)=C/CC/C(C)=C/CCl
InChIInChI=1S/C17H28ClNO2/c1-5-20-16(4)21-17(13-19)10-9-14(2)7-6-8-15(3)11-12-18/h7,11,16-17H,5-6,8-10,12H2,1-4H3/b14-7+,15-11+
InChIKeyVQKBAIUZTFFROQ-LRDJDILRSA-N
XLogP4.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E,9E)-11-chloro-5,9-dimethyl-2-trimethylsilyloxyundeca-5,9-dienenitrile
CID 10567208
(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile
CID 10686333
(3E)-2-(1-ethoxyethoxy)-4,8-dimethylnona-3,7-dienenitrile
CID 10868752
1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173348329
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589
(2E,6E,10E,14E,18E,22E,26E,30E,34E)-1-chloro-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaene
CID 13174780
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
CID 173348551
2-(1-ethoxyethoxy)-4-methylpent-3-enenitrile
CID 71391869
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
(4E,8E,12E)-5,9,13,16-tetramethylheptadeca-4,8,12-triene
CID 23553717

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile?
The IUPAC name of (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile (CID 10710346) is (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile.
What is the SMILES notation for (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile?
The canonical SMILES for (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile is CCOC(C)OC(C#N)CC/C(C)=C/CC/C(C)=C/CCl.
What is the InChIKey of (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile?
The InChIKey is VQKBAIUZTFFROQ-LRDJDILRSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-5-20-16(4)21-17(13-19)10-9-14(2)7-6-8-15(3)11-12-18/h7,11,16-17H,5-6,8-10,12H2,1-4H3/b14-7+,15-11+.
What are the key properties of (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile?
(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile has a molecular weight of 313.87 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile is sourced from PubChem (CID 10710346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).