7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid

C17H26N2O4 — CID 89234181

IUPAC7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid
SMILESC=C(/C=C(\C=C/C)CNC=O)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C17H26N2O4/c1-3-8-15(12-18-13-20)11-14(2)17(23)19-10-7-5-4-6-9-16(21)22/h3,8,11,13H,2,4-7,9-10,12H2,1H3,(H,18,20)(H,19,23)(H,21,22)/b8-3-,15-11+
InChIKeyLITIKHUCJUJPQJ-FIUJSHTOSA-N
MW322.41 g/mol
LogP1.94
Rot. Bonds13

About 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid

7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid (PubChem CID 89234181) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid
PubChem CID89234181
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid
SMILESC=C(/C=C(\C=C/C)CNC=O)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C17H26N2O4/c1-3-8-15(12-18-13-20)11-14(2)17(23)19-10-7-5-4-6-9-16(21)22/h3,8,11,13H,2,4-7,9-10,12H2,1H3,(H,18,20)(H,19,23)(H,21,22)/b8-3-,15-11+
InChIKeyLITIKHUCJUJPQJ-FIUJSHTOSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid?
The IUPAC name of 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid (CID 89234181) is 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid is C=C(/C=C(\C=C/C)CNC=O)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid?
The InChIKey is LITIKHUCJUJPQJ-FIUJSHTOSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-3-8-15(12-18-13-20)11-14(2)17(23)19-10-7-5-4-6-9-16(21)22/h3,8,11,13H,2,4-7,9-10,12H2,1H3,(H,18,20)(H,19,23)(H,21,22)/b8-3-,15-11+.
What are the key properties of 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid?
7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid has a molecular weight of 322.41 g/mol, XLogP of 1.94, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3E,5Z)-4-(formamidomethyl)-2-methylidenehepta-3,5-dienoyl]amino]heptanoic acid is sourced from PubChem (CID 89234181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).