(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile

C17H27NO — CID 155935115

IUPAC(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
SMILESC/C(=C\CCC#N)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C17H27NO/c1-14(8-5-6-13-18)9-7-10-15(2)11-12-16-17(3,4)19-16/h8,10,16H,5-7,9,11-12H2,1-4H3/b14-8+,15-10+/t16-/m0/s1
InChIKeyJRRNXZYOAUXMEQ-ZBEHIFCESA-N
MW261.41 g/mol
LogP4.92
Rot. Bonds8

About (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile

(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile (PubChem CID 155935115) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile.

Molecular Properties

Compound Name(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
PubChem CID155935115
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
SMILESC/C(=C\CCC#N)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C17H27NO/c1-14(8-5-6-13-18)9-7-10-15(2)11-12-16-17(3,4)19-16/h8,10,16H,5-7,9,11-12H2,1-4H3/b14-8+,15-10+/t16-/m0/s1
InChIKeyJRRNXZYOAUXMEQ-ZBEHIFCESA-N
XLogP4.92
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
CID 135009471
(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
(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
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile?
The IUPAC name of (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile (CID 155935115) is (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile.
What is the SMILES notation for (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile?
The canonical SMILES for (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile is C/C(=C\CCC#N)CC/C=C(\C)CC[C@@H]1OC1(C)C.
What is the InChIKey of (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile?
The InChIKey is JRRNXZYOAUXMEQ-ZBEHIFCESA-N. The full InChI is InChI=1S/C17H27NO/c1-14(8-5-6-13-18)9-7-10-15(2)11-12-16-17(3,4)19-16/h8,10,16H,5-7,9,11-12H2,1-4H3/b14-8+,15-10+/t16-/m0/s1.
What are the key properties of (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile?
(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile has a molecular weight of 261.41 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile is sourced from PubChem (CID 155935115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).