(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one

C15H24N2O2 — CID 168949486

IUPAC(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one
SMILESCC/C=C(C)/C(=C\C=C(/C)C(=O)/C(N)=C(/C)N)OC
InChIInChI=1S/C15H24N2O2/c1-6-7-10(2)13(19-5)9-8-11(3)15(18)14(17)12(4)16/h7-9H,6,16-17H2,1-5H3/b10-7+,11-8+,13-9+,14-12+
InChIKeyLNHOCUFCIBJHJH-SQRWMBPASA-N
MW264.37 g/mol
LogP2.54
Rot. Bonds6

About (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one

(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one (PubChem CID 168949486) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one.

Molecular Properties

Compound Name(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one
PubChem CID168949486
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one
SMILESCC/C=C(C)/C(=C\C=C(/C)C(=O)/C(N)=C(/C)N)OC
InChIInChI=1S/C15H24N2O2/c1-6-7-10(2)13(19-5)9-8-11(3)15(18)14(17)12(4)16/h7-9H,6,16-17H2,1-5H3/b10-7+,11-8+,13-9+,14-12+
InChIKeyLNHOCUFCIBJHJH-SQRWMBPASA-N
XLogP2.54
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one?
The IUPAC name of (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one (CID 168949486) is (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one.
What is the SMILES notation for (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one?
The canonical SMILES for (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one is CC/C=C(C)/C(=C\C=C(/C)C(=O)/C(N)=C(/C)N)OC.
What is the InChIKey of (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one?
The InChIKey is LNHOCUFCIBJHJH-SQRWMBPASA-N. The full InChI is InChI=1S/C15H24N2O2/c1-6-7-10(2)13(19-5)9-8-11(3)15(18)14(17)12(4)16/h7-9H,6,16-17H2,1-5H3/b10-7+,11-8+,13-9+,14-12+.
What are the key properties of (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one?
(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one has a molecular weight of 264.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one is sourced from PubChem (CID 168949486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).