(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal

C29H39NO4 — CID 102492240

IUPAC(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal
SMILESCCCCCCCCN/C=C(C=O)\C=C(/OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C29H39NO4/c1-2-3-4-5-6-13-18-30-20-27(21-31)19-29(34-23-26-16-11-8-12-17-26)28(32)24-33-22-25-14-9-7-10-15-25/h7-12,14-17,19-21,28,30,32H,2-6,13,18,22-24H2,1H3/b27-20+,29-19-/t28-/m1/s1
InChIKeyZQVBHENFNGFOJP-QABQVCBYSA-N
MW465.63 g/mol
LogP5.70
Rot. Bonds18

About (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal

(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal (PubChem CID 102492240) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal.

Molecular Properties

Compound Name(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal
PubChem CID102492240
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal
SMILESCCCCCCCCN/C=C(C=O)\C=C(/OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C29H39NO4/c1-2-3-4-5-6-13-18-30-20-27(21-31)19-29(34-23-26-16-11-8-12-17-26)28(32)24-33-22-25-14-9-7-10-15-25/h7-12,14-17,19-21,28,30,32H,2-6,13,18,22-24H2,1H3/b27-20+,29-19-/t28-/m1/s1
InChIKeyZQVBHENFNGFOJP-QABQVCBYSA-N
XLogP5.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048204
(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 102492233
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
benzyl 2-hydroxydecanoate
CID 139390218
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
benzyl acetate;dodecane
CID 138609592
2-(phenylmethoxymethoxy)dodec-2-enal
CID 166757556
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
(E)-2-(phenylmethoxymethoxy)non-2-enal
CID 166757305
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005

Frequently Asked Questions

What is the IUPAC name of (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal?
The IUPAC name of (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal (CID 102492240) is (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal.
What is the SMILES notation for (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal?
The canonical SMILES for (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal is CCCCCCCCN/C=C(C=O)\C=C(/OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal?
The InChIKey is ZQVBHENFNGFOJP-QABQVCBYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-2-3-4-5-6-13-18-30-20-27(21-31)19-29(34-23-26-16-11-8-12-17-26)28(32)24-33-22-25-14-9-7-10-15-25/h7-12,14-17,19-21,28,30,32H,2-6,13,18,22-24H2,1H3/b27-20+,29-19-/t28-/m1/s1.
What are the key properties of (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal?
(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal has a molecular weight of 465.63 g/mol, XLogP of 5.70, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal is sourced from PubChem (CID 102492240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).