(2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one

C19H27NO3 — CID 126607765

IUPAC(2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one
SMILESC=C(/C=C\C)C(=O)C(=C)/C=C\C(=C/CN(C)C/C=C/OC)OC
InChIInChI=1S/C19H27NO3/c1-7-9-16(2)19(21)17(3)10-11-18(23-6)12-14-20(4)13-8-15-22-5/h7-12,15H,2-3,13-14H2,1,4-6H3/b9-7-,11-10-,15-8+,18-12+
InChIKeyQPLMDVGMHUNZIH-UCJOXIOZSA-N
MW317.43 g/mol
LogP3.42
Rot. Bonds11

About (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one

(2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one (PubChem CID 126607765) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one.

Molecular Properties

Compound Name(2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one
PubChem CID126607765
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one
SMILESC=C(/C=C\C)C(=O)C(=C)/C=C\C(=C/CN(C)C/C=C/OC)OC
InChIInChI=1S/C19H27NO3/c1-7-9-16(2)19(21)17(3)10-11-18(23-6)12-14-20(4)13-8-15-22-5/h7-12,15H,2-3,13-14H2,1,4-6H3/b9-7-,11-10-,15-8+,18-12+
InChIKeyQPLMDVGMHUNZIH-UCJOXIOZSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one?
The IUPAC name of (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one (CID 126607765) is (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one.
What is the SMILES notation for (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one?
The canonical SMILES for (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one is C=C(/C=C\C)C(=O)C(=C)/C=C\C(=C/CN(C)C/C=C/OC)OC.
What is the InChIKey of (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one?
The InChIKey is QPLMDVGMHUNZIH-UCJOXIOZSA-N. The full InChI is InChI=1S/C19H27NO3/c1-7-9-16(2)19(21)17(3)10-11-18(23-6)12-14-20(4)13-8-15-22-5/h7-12,15H,2-3,13-14H2,1,4-6H3/b9-7-,11-10-,15-8+,18-12+.
What are the key properties of (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one?
(2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one has a molecular weight of 317.43 g/mol, XLogP of 3.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z,9E)-9-methoxy-11-[[(E)-3-methoxyprop-2-enyl]-methylamino]-4,6-dimethylideneundeca-2,7,9-trien-5-one is sourced from PubChem (CID 126607765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).