(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium

C17H27N2O3+ — CID 6540641

IUPAC(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium
SMILESC/C(=C\CO/C(O)=C/[N+]#N)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C17H26N2O3/c1-13(8-9-15-17(3,4)22-15)6-5-7-14(2)10-11-21-16(20)12-19-18/h6,10,12,15H,5,7-9,11H2,1-4H3/p+1/b13-6+,14-10+,16-12+/t15-/m1/s1
InChIKeyBWKQDFQFEBGOQJ-TYPJRRNASA-O
MW307.41 g/mol
LogP4.84
Rot. Bonds9

About (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium

(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium (PubChem CID 6540641) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium.

Molecular Properties

Compound Name(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium
PubChem CID6540641
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium
SMILESC/C(=C\CO/C(O)=C/[N+]#N)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C17H26N2O3/c1-13(8-9-15-17(3,4)22-15)6-5-7-14(2)10-11-21-16(20)12-19-18/h6,10,12,15H,5,7-9,11H2,1-4H3/p+1/b13-6+,14-10+,16-12+/t15-/m1/s1
InChIKeyBWKQDFQFEBGOQJ-TYPJRRNASA-O
XLogP4.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-2-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethenediazonium
CID 10946207
(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
(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
CID 135009471
(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
CID 155935115
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 168749299
(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
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium?
The IUPAC name of (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium (CID 6540641) is (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium.
What is the SMILES notation for (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium?
The canonical SMILES for (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium is C/C(=C\CO/C(O)=C/[N+]#N)CC/C=C(\C)CC[C@H]1OC1(C)C.
What is the InChIKey of (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium?
The InChIKey is BWKQDFQFEBGOQJ-TYPJRRNASA-O. The full InChI is InChI=1S/C17H26N2O3/c1-13(8-9-15-17(3,4)22-15)6-5-7-14(2)10-11-21-16(20)12-19-18/h6,10,12,15H,5,7-9,11H2,1-4H3/p+1/b13-6+,14-10+,16-12+/t15-/m1/s1.
What are the key properties of (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium?
(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium has a molecular weight of 307.41 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium is sourced from PubChem (CID 6540641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).