4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid

C33H53NO2 — CID 162811390

IUPAC4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
SMILESNCCC(CCCCC=CCCC1CCCCC1)C(CC(=O)O)CC1(c2ccccc2)CCCCC1
InChIInChI=1S/C33H53NO2/c34-25-22-29(19-11-4-2-1-3-8-16-28-17-9-5-10-18-28)30(26-32(35)36)27-33(23-14-7-15-24-33)31-20-12-6-13-21-31/h1,3,6,12-13,20-21,28-30H,2,4-5,7-11,14-19,22-27,34H2,(H,35,36)
InChIKeyHCLUWEYDXBJZAQ-UHFFFAOYSA-N
MW495.79 g/mol
LogP8.81
Rot. Bonds16

About 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid

4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid (PubChem CID 162811390) has the molecular formula C33H53NO2 and a molecular weight of 495.79 g/mol. Its IUPAC name is 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
PubChem CID162811390
Molecular FormulaC33H53NO2
Molecular Weight495.79 g/mol
Exact Mass495.41
IUPAC Name4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
SMILESNCCC(CCCCC=CCCC1CCCCC1)C(CC(=O)O)CC1(c2ccccc2)CCCCC1
InChIInChI=1S/C33H53NO2/c34-25-22-29(19-11-4-2-1-3-8-16-28-17-9-5-10-18-28)30(26-32(35)36)27-33(23-14-7-15-24-33)31-20-12-6-13-21-31/h1,3,6,12-13,20-21,28-30H,2,4-5,7-11,14-19,22-27,34H2,(H,35,36)
InChIKeyHCLUWEYDXBJZAQ-UHFFFAOYSA-N
XLogP8.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2s)-2-Amino-5-(3-Methylphenyl)-5,5-Diphenylpropanoic Acid
CID 57325589
(2S)-2-amino-5,5,5-triphenylpentanoic acid
CID 57325587
2-Amino-5,5,5-triphenylpentanoic acid
CID 57326382
beta-Phenyl-L-phenylalanine
CID 162977
(2S)-2-azaniumyl-5-(3-methylphenyl)-5,5-diphenylpentanoate
CID 72200770
2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid
CID 56931000
(2R)-2-amino-5,5,5-triphenylpentanoic acid
CID 57325586
(2R)-2-amino-5-(4-methylphenyl)-5,5-diphenylpentanoic acid
CID 57325588
(2S)-2-amino-5-(4-methylphenyl)-5,5-diphenylpentanoic acid
CID 57325590

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid?
The IUPAC name of 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid (CID 162811390) is 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid?
The canonical SMILES for 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid is NCCC(CCCCC=CCCC1CCCCC1)C(CC(=O)O)CC1(c2ccccc2)CCCCC1.
What is the InChIKey of 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid?
The InChIKey is HCLUWEYDXBJZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO2/c34-25-22-29(19-11-4-2-1-3-8-16-28-17-9-5-10-18-28)30(26-32(35)36)27-33(23-14-7-15-24-33)31-20-12-6-13-21-31/h1,3,6,12-13,20-21,28-30H,2,4-5,7-11,14-19,22-27,34H2,(H,35,36).
What are the key properties of 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid?
4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid has a molecular weight of 495.79 g/mol, XLogP of 8.81, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid is sourced from PubChem (CID 162811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).