(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile

C18H31NO3 — CID 10686333

IUPAC(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile
SMILESCCOC(C)OC(C#N)CC(C)/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C18H31NO3/c1-6-21-17(5)22-18(13-19)12-16(4)15(3)9-7-8-14(2)10-11-20/h9-10,16-18,20H,6-8,11-12H2,1-5H3/b14-10+,15-9+
InChIKeyHHQUZEAGCZJQTG-WEIBIQTGSA-N
MW309.45 g/mol
LogP3.97
Rot. Bonds11

About (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile

(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile (PubChem CID 10686333) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile.

Molecular Properties

Compound Name(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile
PubChem CID10686333
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile
SMILESCCOC(C)OC(C#N)CC(C)/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C18H31NO3/c1-6-21-17(5)22-18(13-19)12-16(4)15(3)9-7-8-14(2)10-11-20/h9-10,16-18,20H,6-8,11-12H2,1-5H3/b14-10+,15-9+
InChIKeyHHQUZEAGCZJQTG-WEIBIQTGSA-N
XLogP3.97
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173348329
(5E,9E)-11-chloro-2-(1-ethoxyethoxy)-5,9-dimethylundeca-5,9-dienenitrile
CID 10710346
(3E)-2-(1-ethoxyethoxy)-4,8-dimethylnona-3,7-dienenitrile
CID 10868752
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
ethoxyethane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173407117
7-ethyl-3-methylnona-2,6-dien-1-ol
CID 54398542
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
(2E,6E,10E,14E)-16-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 101334323

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile?
The IUPAC name of (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile (CID 10686333) is (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile.
What is the SMILES notation for (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile?
The canonical SMILES for (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile is CCOC(C)OC(C#N)CC(C)/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile?
The InChIKey is HHQUZEAGCZJQTG-WEIBIQTGSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-21-17(5)22-18(13-19)12-16(4)15(3)9-7-8-14(2)10-11-20/h9-10,16-18,20H,6-8,11-12H2,1-5H3/b14-10+,15-9+.
What are the key properties of (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile?
(5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile has a molecular weight of 309.45 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-2-(1-ethoxyethoxy)-11-hydroxy-4,5,9-trimethylundeca-5,9-dienenitrile is sourced from PubChem (CID 10686333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).