7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid

C20H37NO4 — CID 90672782

IUPAC7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid
SMILESCCCCCC(O)/C=C/CCCC(=O)N(C)CCCCCCC(=O)O
InChIInChI=1S/C20H37NO4/c1-3-4-8-13-18(22)14-9-7-10-15-19(23)21(2)17-12-6-5-11-16-20(24)25/h9,14,18,22H,3-8,10-13,15-17H2,1-2H3,(H,24,25)/b14-9+
InChIKeyMIQRILKTNZHQTM-NTEUORMPSA-N
MW355.52 g/mol
LogP4.15
Rot. Bonds16

About 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid

7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid (PubChem CID 90672782) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid.

Molecular Properties

Compound Name7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid
PubChem CID90672782
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid
SMILESCCCCCC(O)/C=C/CCCC(=O)N(C)CCCCCCC(=O)O
InChIInChI=1S/C20H37NO4/c1-3-4-8-13-18(22)14-9-7-10-15-19(23)21(2)17-12-6-5-11-16-20(24)25/h9,14,18,22H,3-8,10-13,15-17H2,1-2H3,(H,24,25)/b14-9+
InChIKeyMIQRILKTNZHQTM-NTEUORMPSA-N
XLogP4.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid?
The IUPAC name of 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid (CID 90672782) is 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid.
What is the SMILES notation for 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid?
The canonical SMILES for 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid is CCCCCC(O)/C=C/CCCC(=O)N(C)CCCCCCC(=O)O.
What is the InChIKey of 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid?
The InChIKey is MIQRILKTNZHQTM-NTEUORMPSA-N. The full InChI is InChI=1S/C20H37NO4/c1-3-4-8-13-18(22)14-9-7-10-15-19(23)21(2)17-12-6-5-11-16-20(24)25/h9,14,18,22H,3-8,10-13,15-17H2,1-2H3,(H,24,25)/b14-9+.
What are the key properties of 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid?
7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid has a molecular weight of 355.52 g/mol, XLogP of 4.15, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(E)-7-hydroxydodec-5-enoyl]-methylamino]heptanoic acid is sourced from PubChem (CID 90672782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).