hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate

C29H49NO5 — CID 123341084

IUPAChexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate
SMILESCCCCCCCCCCCCCc1c(O)c(O)cc(/N=C/CCC(=O)OCCCCCC)c1O
InChIInChI=1S/C29H49NO5/c1-3-5-7-9-10-11-12-13-14-15-16-19-24-28(33)25(23-26(31)29(24)34)30-21-18-20-27(32)35-22-17-8-6-4-2/h21,23,31,33-34H,3-20,22H2,1-2H3/b30-21+
InChIKeyIFGJUYLXMSVTAV-MWAVMZGNSA-N
MW491.71 g/mol
LogP8.26
Rot. Bonds21

About hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate

hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate (PubChem CID 123341084) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate.

Molecular Properties

Compound Namehexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate
PubChem CID123341084
Molecular FormulaC29H49NO5
Molecular Weight491.71 g/mol
Exact Mass491.36
IUPAC Namehexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate
SMILESCCCCCCCCCCCCCc1c(O)c(O)cc(/N=C/CCC(=O)OCCCCCC)c1O
InChIInChI=1S/C29H49NO5/c1-3-5-7-9-10-11-12-13-14-15-16-19-24-28(33)25(23-26(31)29(24)34)30-21-18-20-27(32)35-22-17-8-6-4-2/h21,23,31,33-34H,3-20,22H2,1-2H3/b30-21+
InChIKeyIFGJUYLXMSVTAV-MWAVMZGNSA-N
XLogP8.26
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate
CID 123489403
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
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate?
The IUPAC name of hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate (CID 123341084) is hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate.
What is the SMILES notation for hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate?
The canonical SMILES for hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate is CCCCCCCCCCCCCc1c(O)c(O)cc(/N=C/CCC(=O)OCCCCCC)c1O.
What is the InChIKey of hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate?
The InChIKey is IFGJUYLXMSVTAV-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H49NO5/c1-3-5-7-9-10-11-12-13-14-15-16-19-24-28(33)25(23-26(31)29(24)34)30-21-18-20-27(32)35-22-17-8-6-4-2/h21,23,31,33-34H,3-20,22H2,1-2H3/b30-21+.
What are the key properties of hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate?
hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate has a molecular weight of 491.71 g/mol, XLogP of 8.26, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(2,4,5-trihydroxy-3-tridecylphenyl)iminobutanoate is sourced from PubChem (CID 123341084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).