2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C38H59N3O10 — CID 20846095

IUPAC2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCC/C(CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O)=N\OCCN
InChIInChI=1S/C38H59N3O10/c1-4-5-6-9-12-15-30(41-51-25-23-39)16-13-10-7-8-11-14-17-32(38(49,37(47)48)27-34(42)43)35(44)40-33(36(45)46)26-29-18-20-31(21-19-29)50-24-22-28(2)3/h14,17-22,32-33,49H,4-13,15-16,23-27,39H2,1-3H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b17-14+,41-30+
InChIKeyUDUVVVXZVRJJFY-UMDSAAHSSA-N
MW717.90 g/mol
LogP5.64
Rot. Bonds29

About 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 20846095) has the molecular formula C38H59N3O10 and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID20846095
Molecular FormulaC38H59N3O10
Molecular Weight717.90 g/mol
Exact Mass717.42
IUPAC Name2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCC/C(CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O)=N\OCCN
InChIInChI=1S/C38H59N3O10/c1-4-5-6-9-12-15-30(41-51-25-23-39)16-13-10-7-8-11-14-17-32(38(49,37(47)48)27-34(42)43)35(44)40-33(36(45)46)26-29-18-20-31(21-19-29)50-24-22-28(2)3/h14,17-22,32-33,49H,4-13,15-16,23-27,39H2,1-3H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b17-14+,41-30+
InChIKeyUDUVVVXZVRJJFY-UMDSAAHSSA-N
XLogP5.64
TPSA218.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 55.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320989
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 11643266
(2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
CID 123937321
(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
CID 21158396
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277615
2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158271
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,13-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696466
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid
CID 123488896
(2S)-2-[(E,3S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,12-dioxononadec-4-en-3-yl]-2-hydroxybutanedioic acid
CID 143438769
(2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707746
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277668

Frequently Asked Questions

What is the IUPAC name of 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 20846095) is 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCC/C(CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O)=N\OCCN.
What is the InChIKey of 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is UDUVVVXZVRJJFY-UMDSAAHSSA-N. The full InChI is InChI=1S/C38H59N3O10/c1-4-5-6-9-12-15-30(41-51-25-23-39)16-13-10-7-8-11-14-17-32(38(49,37(47)48)27-34(42)43)35(44)40-33(36(45)46)26-29-18-20-31(21-19-29)50-24-22-28(2)3/h14,17-22,32-33,49H,4-13,15-16,23-27,39H2,1-3H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b17-14+,41-30+.
What are the key properties of 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 717.90 g/mol, XLogP of 5.64, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 20846095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).