(E)-7-methoxy-3,7-dimethyloct-2-enenitrile

C11H19NO — CID 88756064

IUPAC(E)-7-methoxy-3,7-dimethyloct-2-enenitrile
SMILESCOC(C)(C)CCC/C(C)=C/C#N
InChIInChI=1S/C11H19NO/c1-10(7-9-12)6-5-8-11(2,3)13-4/h7H,5-6,8H2,1-4H3/b10-7+
InChIKeyTXROWZQKZIOKTF-JXMROGBWSA-N
MW181.28 g/mol
LogP3.05
Rot. Bonds5

About (E)-7-methoxy-3,7-dimethyloct-2-enenitrile

(E)-7-methoxy-3,7-dimethyloct-2-enenitrile (PubChem CID 88756064) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-7-methoxy-3,7-dimethyloct-2-enenitrile.

Molecular Properties

Compound Name(E)-7-methoxy-3,7-dimethyloct-2-enenitrile
PubChem CID88756064
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-7-methoxy-3,7-dimethyloct-2-enenitrile
SMILESCOC(C)(C)CCC/C(C)=C/C#N
InChIInChI=1S/C11H19NO/c1-10(7-9-12)6-5-8-11(2,3)13-4/h7H,5-6,8H2,1-4H3/b10-7+
InChIKeyTXROWZQKZIOKTF-JXMROGBWSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3,7-dimethyloct-2-enenitrile
CID 88756836
(E)-7-methoxy-3,7-dimethyloct-2-enal
CID 14038266
31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-ol
CID 73229435
7-methoxy-7-methyloctan-1-ol
CID 175444354
(Z)-3-methyl-6-oxohept-2-enenitrile
CID 45085492
4-methoxy-4-methylpentanenitrile
CID 89129728
5-methoxy-2,2,5-trimethylhexanenitrile
CID 103017221
1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
CID 13359126
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
(6E,10E,14E,16E,18E,20E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,26-nonaene
CID 87443150
3-methoxy-3-methylbutan-1-ol;hydrate
CID 141489643

Frequently Asked Questions

What is the IUPAC name of (E)-7-methoxy-3,7-dimethyloct-2-enenitrile?
The IUPAC name of (E)-7-methoxy-3,7-dimethyloct-2-enenitrile (CID 88756064) is (E)-7-methoxy-3,7-dimethyloct-2-enenitrile.
What is the SMILES notation for (E)-7-methoxy-3,7-dimethyloct-2-enenitrile?
The canonical SMILES for (E)-7-methoxy-3,7-dimethyloct-2-enenitrile is COC(C)(C)CCC/C(C)=C/C#N.
What is the InChIKey of (E)-7-methoxy-3,7-dimethyloct-2-enenitrile?
The InChIKey is TXROWZQKZIOKTF-JXMROGBWSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(7-9-12)6-5-8-11(2,3)13-4/h7H,5-6,8H2,1-4H3/b10-7+.
What are the key properties of (E)-7-methoxy-3,7-dimethyloct-2-enenitrile?
(E)-7-methoxy-3,7-dimethyloct-2-enenitrile has a molecular weight of 181.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methoxy-3,7-dimethyloct-2-enenitrile is sourced from PubChem (CID 88756064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).