(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid

C26H33NO2 — CID 89156400

IUPAC(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid
SMILESC=CCCC(C)C[C@@H](C)C(CC)(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO2/c1-5-7-14-20(3)19-21(4)26(6-2,25(28)29)27-24(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h5,8-13,15-18,20-21H,1,6-7,14,19H2,2-4H3,(H,28,29)/t20?,21-,26?/m1/s1
InChIKeyXIZZDEQCFQQQHJ-QLSBTUPBSA-N
MW391.56 g/mol
LogP6.39
Rot. Bonds11

About (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid

(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid (PubChem CID 89156400) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid.

Molecular Properties

Compound Name(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid
PubChem CID89156400
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid
SMILESC=CCCC(C)C[C@@H](C)C(CC)(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO2/c1-5-7-14-20(3)19-21(4)26(6-2,25(28)29)27-24(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h5,8-13,15-18,20-21H,1,6-7,14,19H2,2-4H3,(H,28,29)/t20?,21-,26?/m1/s1
InChIKeyXIZZDEQCFQQQHJ-QLSBTUPBSA-N
XLogP6.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
2-chloro-1-phenylhex-5-en-1-one
CID 23321167
tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
CID 86663724
[acetyl(hex-5-en-2-yl)amino] benzoate
CID 100963835
2-(benzhydrylideneamino)-2-prop-2-enylpent-4-enamide
CID 71446342
benzyl 2-methylhex-5-enoate
CID 14713099
benzoic acid;dec-1-ene-4,6-diol
CID 68742296
(3S)-3-methylhept-6-enoic acid
CID 11815469
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one
CID 59086537
(3S,5R)-5-methylnon-8-en-3-ol
CID 129386423
N'-hept-1-en-4-ylbenzohydrazide
CID 77139407

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid?
The IUPAC name of (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid (CID 89156400) is (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid.
What is the SMILES notation for (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid?
The canonical SMILES for (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid is C=CCCC(C)C[C@@H](C)C(CC)(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid?
The InChIKey is XIZZDEQCFQQQHJ-QLSBTUPBSA-N. The full InChI is InChI=1S/C26H33NO2/c1-5-7-14-20(3)19-21(4)26(6-2,25(28)29)27-24(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h5,8-13,15-18,20-21H,1,6-7,14,19H2,2-4H3,(H,28,29)/t20?,21-,26?/m1/s1.
What are the key properties of (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid?
(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid has a molecular weight of 391.56 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid is sourced from PubChem (CID 89156400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).