[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate

C28H44INO5 — CID 175328037

IUPAC[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NC(C)c1cc(O)c(O)cc1I
InChIInChI=1S/C28H44INO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)35-21-27(33)30-22(2)23-19-25(31)26(32)20-24(23)29/h10-11,19-20,22,31-32H,3-9,12-18,21H2,1-2H3,(H,30,33)/b11-10-
InChIKeyHRYQAPIQJLEPDM-KHPPLWFESA-N
MW601.57 g/mol
LogP7.46
Rot. Bonds19

About [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate

[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate (PubChem CID 175328037) has the molecular formula C28H44INO5 and a molecular weight of 601.57 g/mol. Its IUPAC name is [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate
PubChem CID175328037
Molecular FormulaC28H44INO5
Molecular Weight601.57 g/mol
Exact Mass601.23
IUPAC Name[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NC(C)c1cc(O)c(O)cc1I
InChIInChI=1S/C28H44INO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)35-21-27(33)30-22(2)23-19-25(31)26(32)20-24(23)29/h10-11,19-20,22,31-32H,3-9,12-18,21H2,1-2H3,(H,30,33)/b11-10-
InChIKeyHRYQAPIQJLEPDM-KHPPLWFESA-N
XLogP7.46
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate
CID 135373304
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate
CID 135373232
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
iodomethyl octadec-9-enoate
CID 175694552
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
(octadecanoylamino) (Z)-octadec-9-enoate
CID 88515409

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate (CID 175328037) is [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NC(C)c1cc(O)c(O)cc1I.
What is the InChIKey of [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
The InChIKey is HRYQAPIQJLEPDM-KHPPLWFESA-N. The full InChI is InChI=1S/C28H44INO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)35-21-27(33)30-22(2)23-19-25(31)26(32)20-24(23)29/h10-11,19-20,22,31-32H,3-9,12-18,21H2,1-2H3,(H,30,33)/b11-10-.
What are the key properties of [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate has a molecular weight of 601.57 g/mol, XLogP of 7.46, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 175328037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).