7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid

C14H27NO7 — CID 88866584

IUPAC7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid
SMILESCC(C(O)CO)C(O)C(O)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C14H27NO7/c1-9(10(17)8-16)12(20)13(21)14(22)15-7-5-3-2-4-6-11(18)19/h9-10,12-13,16-17,20-21H,2-8H2,1H3,(H,15,22)(H,18,19)
InChIKeyWCZRIPAYMIPGIM-UHFFFAOYSA-N
MW321.37 g/mol
LogP-1.15
Rot. Bonds12

About 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid

7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid (PubChem CID 88866584) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid
PubChem CID88866584
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid
SMILESCC(C(O)CO)C(O)C(O)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C14H27NO7/c1-9(10(17)8-16)12(20)13(21)14(22)15-7-5-3-2-4-6-11(18)19/h9-10,12-13,16-17,20-21H,2-8H2,1H3,(H,15,22)(H,18,19)
InChIKeyWCZRIPAYMIPGIM-UHFFFAOYSA-N
XLogP-1.15
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.37
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid?
The IUPAC name of 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid (CID 88866584) is 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid is CC(C(O)CO)C(O)C(O)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid?
The InChIKey is WCZRIPAYMIPGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO7/c1-9(10(17)8-16)12(20)13(21)14(22)15-7-5-3-2-4-6-11(18)19/h9-10,12-13,16-17,20-21H,2-8H2,1H3,(H,15,22)(H,18,19).
What are the key properties of 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid?
7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid has a molecular weight of 321.37 g/mol, XLogP of -1.15, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3,5,6-tetrahydroxy-4-methylhexanoyl)amino]heptanoic acid is sourced from PubChem (CID 88866584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).