(5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile

C18H30N2O — CID 101253123

IUPAC(5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile
SMILESCCC(=O)/C=C/C(C)(C)C/C=C(\C)CCC(C#N)N(C)C
InChIInChI=1S/C18H30N2O/c1-7-17(21)11-13-18(3,4)12-10-15(2)8-9-16(14-19)20(5)6/h10-11,13,16H,7-9,12H2,1-6H3/b13-11+,15-10+
InChIKeyCWENIAPNUIOVFK-KGQZWIPFSA-N
MW290.45 g/mol
LogP4.12
Rot. Bonds9

About (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile

(5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile (PubChem CID 101253123) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile.

Molecular Properties

Compound Name(5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile
PubChem CID101253123
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile
SMILESCCC(=O)/C=C/C(C)(C)C/C=C(\C)CCC(C#N)N(C)C
InChIInChI=1S/C18H30N2O/c1-7-17(21)11-13-18(3,4)12-10-15(2)8-9-16(14-19)20(5)6/h10-11,13,16H,7-9,12H2,1-6H3/b13-11+,15-10+
InChIKeyCWENIAPNUIOVFK-KGQZWIPFSA-N
XLogP4.12
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile?
The IUPAC name of (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile (CID 101253123) is (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile.
What is the SMILES notation for (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile?
The canonical SMILES for (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile is CCC(=O)/C=C/C(C)(C)C/C=C(\C)CCC(C#N)N(C)C.
What is the InChIKey of (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile?
The InChIKey is CWENIAPNUIOVFK-KGQZWIPFSA-N. The full InChI is InChI=1S/C18H30N2O/c1-7-17(21)11-13-18(3,4)12-10-15(2)8-9-16(14-19)20(5)6/h10-11,13,16H,7-9,12H2,1-6H3/b13-11+,15-10+.
What are the key properties of (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile?
(5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile has a molecular weight of 290.45 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-2-(dimethylamino)-5,8,8-trimethyl-11-oxotrideca-5,9-dienenitrile is sourced from PubChem (CID 101253123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).