hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate

C33H57NO5 — CID 123489403

IUPAChexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate
SMILESCCCCCCCCCCCCCCCCc1c(O)c(/N=C/CCC(=O)OCCCCCC)cc(O)c1OC
InChIInChI=1S/C33H57NO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-23-28-32(37)29(27-30(35)33(28)38-3)34-25-22-24-31(36)39-26-21-9-7-5-2/h25,27,35,37H,4-24,26H2,1-3H3/b34-25+
InChIKeyVSCMVCLLHUZOHZ-YQCHCMBFSA-N
MW547.82 g/mol
LogP9.74
Rot. Bonds25

About hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate

hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate (PubChem CID 123489403) has the molecular formula C33H57NO5 and a molecular weight of 547.82 g/mol. Its IUPAC name is hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate.

Molecular Properties

Compound Namehexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate
PubChem CID123489403
Molecular FormulaC33H57NO5
Molecular Weight547.82 g/mol
Exact Mass547.42
IUPAC Namehexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate
SMILESCCCCCCCCCCCCCCCCc1c(O)c(/N=C/CCC(=O)OCCCCCC)cc(O)c1OC
InChIInChI=1S/C33H57NO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-23-28-32(37)29(27-30(35)33(28)38-3)34-25-22-24-31(36)39-26-21-9-7-5-2/h25,27,35,37H,4-24,26H2,1-3H3/b34-25+
InChIKeyVSCMVCLLHUZOHZ-YQCHCMBFSA-N
XLogP9.74
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate
CID 123341084
benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate
CID 123805011
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
dihexadecyl oct-4-enedioate
CID 173208049
pentadecyl butanoate
CID 560582
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
hexyl 3-heptoxypropanoate
CID 101325522
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate?
The IUPAC name of hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate (CID 123489403) is hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate.
What is the SMILES notation for hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate?
The canonical SMILES for hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate is CCCCCCCCCCCCCCCCc1c(O)c(/N=C/CCC(=O)OCCCCCC)cc(O)c1OC.
What is the InChIKey of hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate?
The InChIKey is VSCMVCLLHUZOHZ-YQCHCMBFSA-N. The full InChI is InChI=1S/C33H57NO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-23-28-32(37)29(27-30(35)33(28)38-3)34-25-22-24-31(36)39-26-21-9-7-5-2/h25,27,35,37H,4-24,26H2,1-3H3/b34-25+.
What are the key properties of hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate?
hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate has a molecular weight of 547.82 g/mol, XLogP of 9.74, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate is sourced from PubChem (CID 123489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).