(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile

C11H17NO4 — CID 102288316

IUPAC(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile
SMILESC=C[C@H](OCOC)[C@H](/C=C/C#N)OCOC
InChIInChI=1S/C11H17NO4/c1-4-10(15-8-13-2)11(6-5-7-12)16-9-14-3/h4-6,10-11H,1,8-9H2,2-3H3/b6-5+/t10-,11-/m0/s1
InChIKeyZCCMHGQFAJJMOF-PZIAFJOJSA-N
MW227.26 g/mol
LogP1.23
Rot. Bonds9

About (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile

(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile (PubChem CID 102288316) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile.

Molecular Properties

Compound Name(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile
PubChem CID102288316
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile
SMILESC=C[C@H](OCOC)[C@H](/C=C/C#N)OCOC
InChIInChI=1S/C11H17NO4/c1-4-10(15-8-13-2)11(6-5-7-12)16-9-14-3/h4-6,10-11H,1,8-9H2,2-3H3/b6-5+/t10-,11-/m0/s1
InChIKeyZCCMHGQFAJJMOF-PZIAFJOJSA-N
XLogP1.23
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile
CID 165015506
(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
CID 102458905
(2E,4E,6R,7R)-6-methoxy-7-(methoxymethoxy)nona-2,4,8-trienoic acid
CID 122403486
2-(methoxymethoxy)propanedinitrile
CID 11073423
(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile
CID 173475986
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-triethylsilyloxyhept-6-enenitrile
CID 162517832
(E,4S)-4-methoxypent-2-enenitrile
CID 100950692
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane
CID 165089120
tert-butyl-[(2S,3R)-3-(methoxymethoxy)pent-4-en-2-yl]oxy-dimethylsilane
CID 10978227
3,4-bis(methoxymethoxy)butanenitrile
CID 139834597
(3R)-3-(methoxymethoxy)pent-4-en-2-one
CID 102143717
1,2,3-tris(methoxymethoxy)propane
CID 54530137

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile?
The IUPAC name of (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile (CID 102288316) is (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile.
What is the SMILES notation for (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile?
The canonical SMILES for (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile is C=C[C@H](OCOC)[C@H](/C=C/C#N)OCOC.
What is the InChIKey of (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile?
The InChIKey is ZCCMHGQFAJJMOF-PZIAFJOJSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-10(15-8-13-2)11(6-5-7-12)16-9-14-3/h4-6,10-11H,1,8-9H2,2-3H3/b6-5+/t10-,11-/m0/s1.
What are the key properties of (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile?
(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile has a molecular weight of 227.26 g/mol, XLogP of 1.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile is sourced from PubChem (CID 102288316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).