(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid

C22H41NO7 — CID 6439079

IUPAC(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILESCCCCCCC(O)CCCCCC/C=C/C(O)C(O)C(O)C(NC(C)=O)C(=O)O
InChIInChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+
InChIKeyVKFZVQCKAPPEFZ-NTCAYCPXSA-N
MW431.57 g/mol
LogP1.89
Rot. Bonds18

About (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid

(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid (PubChem CID 6439079) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
PubChem CID6439079
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Name(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILESCCCCCCC(O)CCCCCC/C=C/C(O)C(O)C(O)C(NC(C)=O)C(=O)O
InChIInChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+
InChIKeyVKFZVQCKAPPEFZ-NTCAYCPXSA-N
XLogP1.89
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6475782
(E)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439076
(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 163051310
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-4-hydroxydecanamide
CID 11213551
2-acetamidotetracosanoic acid
CID 13224380
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid
CID 101386770
octacos-21-en-10-ol
CID 163011476
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The IUPAC name of (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid (CID 6439079) is (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The canonical SMILES for (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid is CCCCCCC(O)CCCCCC/C=C/C(O)C(O)C(O)C(NC(C)=O)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The InChIKey is VKFZVQCKAPPEFZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+.
What are the key properties of (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid?
(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid has a molecular weight of 431.57 g/mol, XLogP of 1.89, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid is sourced from PubChem (CID 6439079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).