(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile

C16H25NO — CID 135009471

IUPAC(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
SMILESCC(=CCC/C(C)=C/CC#N)CCC1OC1(C)C
InChIInChI=1S/C16H25NO/c1-13(9-6-12-17)7-5-8-14(2)10-11-15-16(3,4)18-15/h8-9,15H,5-7,10-11H2,1-4H3/b13-9+,14-8?
InChIKeyQAIVYGAQKNHNTG-BYZOIJCFSA-N
MW247.38 g/mol
LogP4.53
Rot. Bonds7

About (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile

(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile (PubChem CID 135009471) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile.

Molecular Properties

Compound Name(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
PubChem CID135009471
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
SMILESCC(=CCC/C(C)=C/CC#N)CCC1OC1(C)C
InChIInChI=1S/C16H25NO/c1-13(9-6-12-17)7-5-8-14(2)10-11-15-16(3,4)18-15/h8-9,15H,5-7,10-11H2,1-4H3/b13-9+,14-8?
InChIKeyQAIVYGAQKNHNTG-BYZOIJCFSA-N
XLogP4.53
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
CID 155935115
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
4,8-dimethyldeca-3,7-dienenitrile
CID 167623930
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2,2-dimethyl-3-[(3Z)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
CID 102406914
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane
CID 101117780
(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trien-1-ol
CID 10068249

Frequently Asked Questions

What is the IUPAC name of (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile?
The IUPAC name of (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile (CID 135009471) is (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile.
What is the SMILES notation for (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile?
The canonical SMILES for (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile is CC(=CCC/C(C)=C/CC#N)CCC1OC1(C)C.
What is the InChIKey of (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile?
The InChIKey is QAIVYGAQKNHNTG-BYZOIJCFSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(9-6-12-17)7-5-8-14(2)10-11-15-16(3,4)18-15/h8-9,15H,5-7,10-11H2,1-4H3/b13-9+,14-8?.
What are the key properties of (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile?
(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile has a molecular weight of 247.38 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile is sourced from PubChem (CID 135009471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).