N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine

C21H37N — CID 138554241

IUPACN-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine
SMILESC=C/C=C\N=C(/C=C)C(CCCCCC)CCCCCCC
InChIInChI=1S/C21H37N/c1-5-9-12-14-16-18-20(17-15-13-10-6-2)21(8-4)22-19-11-7-3/h7-8,11,19-20H,3-6,9-10,12-18H2,1-2H3/b19-11-,22-21+
InChIKeyHUOWTFMMCCXLKM-HEIFMEGOSA-N
MW303.53 g/mol
LogP7.26
Rot. Bonds15

About N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine

N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine (PubChem CID 138554241) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine
PubChem CID138554241
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine
SMILESC=C/C=C\N=C(/C=C)C(CCCCCC)CCCCCCC
InChIInChI=1S/C21H37N/c1-5-9-12-14-16-18-20(17-15-13-10-6-2)21(8-4)22-19-11-7-3/h7-8,11,19-20H,3-6,9-10,12-18H2,1-2H3/b19-11-,22-21+
InChIKeyHUOWTFMMCCXLKM-HEIFMEGOSA-N
XLogP7.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-ethenyl-N-(4-pentyldec-1-en-3-ylidene)methanimidamide
CID 155277704
(3Z)-N-ethenyl-6-pentyldodeca-1,3-dien-5-imine
CID 170061142
(3E)-undeca-1,3-dien-6-ol
CID 15579179
2-prop-2-enyloctadecanoic acid
CID 54468209
11,12,13-tris-decyltricos-11-ene
CID 173081565
[(E)-2-ethenyl-3-hexylnon-1-enyl]hydrazine
CID 129103348
(4R)-dodec-1-en-4-ol
CID 11074077
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819
undec-1-en-3-ol
CID 3015762
(3R)-dec-1-en-3-ol
CID 12619485
8-but-2-en-2-ylpentadecane
CID 174945434
3-bromoundec-1-ene
CID 15852002

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine (CID 138554241) is N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine is C=C/C=C\N=C(/C=C)C(CCCCCC)CCCCCCC.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine?
The InChIKey is HUOWTFMMCCXLKM-HEIFMEGOSA-N. The full InChI is InChI=1S/C21H37N/c1-5-9-12-14-16-18-20(17-15-13-10-6-2)21(8-4)22-19-11-7-3/h7-8,11,19-20H,3-6,9-10,12-18H2,1-2H3/b19-11-,22-21+.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine?
N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine has a molecular weight of 303.53 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine is sourced from PubChem (CID 138554241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).