1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione

C16H21NO2 — CID 177363122

IUPAC1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione
SMILES[H]/N=C/C(=O)CCC(C(C)=O)/C(C=C)=C/C=C(/C)C=C
InChIInChI=1S/C16H21NO2/c1-5-12(3)7-8-14(6-2)16(13(4)18)10-9-15(19)11-17/h5-8,11,16-17H,1-2,9-10H2,3-4H3/b12-7-,14-8+,17-11+
InChIKeyJBYMHTTZUDNEBW-YVNTUGNOSA-N
MW259.35 g/mol
LogP3.44
Rot. Bonds9

About 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione

1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione (PubChem CID 177363122) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione.

Molecular Properties

Compound Name1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione
PubChem CID177363122
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione
SMILES[H]/N=C/C(=O)CCC(C(C)=O)/C(C=C)=C/C=C(/C)C=C
InChIInChI=1S/C16H21NO2/c1-5-12(3)7-8-14(6-2)16(13(4)18)10-9-15(19)11-17/h5-8,11,16-17H,1-2,9-10H2,3-4H3/b12-7-,14-8+,17-11+
InChIKeyJBYMHTTZUDNEBW-YVNTUGNOSA-N
XLogP3.44
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione?
The IUPAC name of 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione (CID 177363122) is 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione.
What is the SMILES notation for 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione?
The canonical SMILES for 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione is [H]/N=C/C(=O)CCC(C(C)=O)/C(C=C)=C/C=C(/C)C=C.
What is the InChIKey of 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione?
The InChIKey is JBYMHTTZUDNEBW-YVNTUGNOSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-12(3)7-8-14(6-2)16(13(4)18)10-9-15(19)11-17/h5-8,11,16-17H,1-2,9-10H2,3-4H3/b12-7-,14-8+,17-11+.
What are the key properties of 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione?
1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione has a molecular weight of 259.35 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione is sourced from PubChem (CID 177363122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).