(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid

C23H33NO2 — CID 59956854

IUPAC(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
SMILESCc1cc(C)c(CNC[C@H]2CC=CC[C@@H]2/C=C\CCCC(=O)O)c(C)c1
InChIInChI=1S/C23H33NO2/c1-17-13-18(2)22(19(3)14-17)16-24-15-21-11-8-7-10-20(21)9-5-4-6-12-23(25)26/h5,7-9,13-14,20-21,24H,4,6,10-12,15-16H2,1-3H3,(H,25,26)/b9-5-/t20-,21+/m0/s1
InChIKeyRQZHPRKYOGFYBZ-HCMBVFRLSA-N
MW355.52 g/mol
LogP5.09
Rot. Bonds9

About (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid

(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid (PubChem CID 59956854) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
PubChem CID59956854
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
SMILESCc1cc(C)c(CNC[C@H]2CC=CC[C@@H]2/C=C\CCCC(=O)O)c(C)c1
InChIInChI=1S/C23H33NO2/c1-17-13-18(2)22(19(3)14-17)16-24-15-21-11-8-7-10-20(21)9-5-4-6-12-23(25)26/h5,7-9,13-14,20-21,24H,4,6,10-12,15-16H2,1-3H3,(H,25,26)/b9-5-/t20-,21+/m0/s1
InChIKeyRQZHPRKYOGFYBZ-HCMBVFRLSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid (CID 59956854) is (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid is Cc1cc(C)c(CNC[C@H]2CC=CC[C@@H]2/C=C\CCCC(=O)O)c(C)c1.
What is the InChIKey of (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The InChIKey is RQZHPRKYOGFYBZ-HCMBVFRLSA-N. The full InChI is InChI=1S/C23H33NO2/c1-17-13-18(2)22(19(3)14-17)16-24-15-21-11-8-7-10-20(21)9-5-4-6-12-23(25)26/h5,7-9,13-14,20-21,24H,4,6,10-12,15-16H2,1-3H3,(H,25,26)/b9-5-/t20-,21+/m0/s1.
What are the key properties of (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
(Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid has a molecular weight of 355.52 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,6S)-6-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid is sourced from PubChem (CID 59956854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).