6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one

C20H31NO2 — CID 16742458

IUPAC6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one
SMILESCCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC
InChIInChI=1S/C20H31NO2/c1-7-9-17-18(21-20(22)16(5)19(17)23-6)13-12-15(4)11-8-10-14(2)3/h8,10,12,14H,7,9,11,13H2,1-6H3,(H,21,22)/b10-8+,15-12+
InChIKeyCXEJJNIHIKGTCH-VBONDNGNSA-N
MW317.47 g/mol
LogP4.74
Rot. Bonds8

About 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one

6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one (PubChem CID 16742458) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one
PubChem CID16742458
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one
SMILESCCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC
InChIInChI=1S/C20H31NO2/c1-7-9-17-18(21-20(22)16(5)19(17)23-6)13-12-15(4)11-8-10-14(2)3/h8,10,12,14H,7,9,11,13H2,1-6H3,(H,21,22)/b10-8+,15-12+
InChIKeyCXEJJNIHIKGTCH-VBONDNGNSA-N
XLogP4.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one?
The IUPAC name of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one (CID 16742458) is 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one?
The canonical SMILES for 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one is CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC.
What is the InChIKey of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one?
The InChIKey is CXEJJNIHIKGTCH-VBONDNGNSA-N. The full InChI is InChI=1S/C20H31NO2/c1-7-9-17-18(21-20(22)16(5)19(17)23-6)13-12-15(4)11-8-10-14(2)3/h8,10,12,14H,7,9,11,13H2,1-6H3,(H,21,22)/b10-8+,15-12+.
What are the key properties of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one?
6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one has a molecular weight of 317.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-methoxy-3-methyl-5-propyl-1H-pyridin-2-one is sourced from PubChem (CID 16742458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).