3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione

C26H35NO4 — CID 162357136

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione
SMILESC=C/C=C(\C=C)c1cc2cn(CCCCCCCCCCCCO)c(=O)cc2oc1=O
InChIInChI=1S/C26H35NO4/c1-3-15-21(4-2)23-18-22-20-27(25(29)19-24(22)31-26(23)30)16-13-11-9-7-5-6-8-10-12-14-17-28/h3-4,15,18-20,28H,1-2,5-14,16-17H2/b21-15+
InChIKeyKULCKWDNVJTSKL-RCCKNPSSSA-N
MW425.57 g/mol
LogP5.60
Rot. Bonds15

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione

3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione (PubChem CID 162357136) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione
PubChem CID162357136
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione
SMILESC=C/C=C(\C=C)c1cc2cn(CCCCCCCCCCCCO)c(=O)cc2oc1=O
InChIInChI=1S/C26H35NO4/c1-3-15-21(4-2)23-18-22-20-27(25(29)19-24(22)31-26(23)30)16-13-11-9-7-5-6-8-10-12-14-17-28/h3-4,15,18-20,28H,1-2,5-14,16-17H2/b21-15+
InChIKeyKULCKWDNVJTSKL-RCCKNPSSSA-N
XLogP5.60
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione (CID 162357136) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione is C=C/C=C(\C=C)c1cc2cn(CCCCCCCCCCCCO)c(=O)cc2oc1=O.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione?
The InChIKey is KULCKWDNVJTSKL-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H35NO4/c1-3-15-21(4-2)23-18-22-20-27(25(29)19-24(22)31-26(23)30)16-13-11-9-7-5-6-8-10-12-14-17-28/h3-4,15,18-20,28H,1-2,5-14,16-17H2/b21-15+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione?
3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione has a molecular weight of 425.57 g/mol, XLogP of 5.60, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-(12-hydroxydodecyl)pyrano[3,2-c]pyridine-2,7-dione is sourced from PubChem (CID 162357136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).