(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one

C21H20N2O — CID 155545908

IUPAC(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one
SMILESCc1cccc(/C=C/C=C/C(=O)/C=C/C=C/c2cccc(C)n2)n1
InChIInChI=1S/C21H20N2O/c1-17-9-7-13-19(22-17)11-3-5-15-21(24)16-6-4-12-20-14-8-10-18(2)23-20/h3-16H,1-2H3/b11-3+,12-4+,15-5+,16-6+
InChIKeyRKDCWNNGIGLDCS-WLURJCRGSA-N
MW316.40 g/mol
LogP4.50
Rot. Bonds6

About (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one (PubChem CID 155545908) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one
PubChem CID155545908
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one
SMILESCc1cccc(/C=C/C=C/C(=O)/C=C/C=C/c2cccc(C)n2)n1
InChIInChI=1S/C21H20N2O/c1-17-9-7-13-19(22-17)11-3-5-15-21(24)16-6-4-12-20-14-8-10-18(2)23-20/h3-16H,1-2H3/b11-3+,12-4+,15-5+,16-6+
InChIKeyRKDCWNNGIGLDCS-WLURJCRGSA-N
XLogP4.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one (CID 155545908) is (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one is Cc1cccc(/C=C/C=C/C(=O)/C=C/C=C/c2cccc(C)n2)n1.
What is the InChIKey of (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one?
The InChIKey is RKDCWNNGIGLDCS-WLURJCRGSA-N. The full InChI is InChI=1S/C21H20N2O/c1-17-9-7-13-19(22-17)11-3-5-15-21(24)16-6-4-12-20-14-8-10-18(2)23-20/h3-16H,1-2H3/b11-3+,12-4+,15-5+,16-6+.
What are the key properties of (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one has a molecular weight of 316.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 155545908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).