7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid

C13H23NO3 — CID 24709935

IUPAC7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid
SMILESCC/C=C(\C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H23NO3/c1-3-8-11(2)13(17)14-10-7-5-4-6-9-12(15)16/h8H,3-7,9-10H2,1-2H3,(H,14,17)(H,15,16)/b11-8+
InChIKeyISHCOLGMOZZGNZ-DHZHZOJOSA-N
MW241.33 g/mol
LogP2.49
Rot. Bonds9

About 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid

7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid (PubChem CID 24709935) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid
PubChem CID24709935
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid
SMILESCC/C=C(\C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H23NO3/c1-3-8-11(2)13(17)14-10-7-5-4-6-9-12(15)16/h8H,3-7,9-10H2,1-2H3,(H,14,17)(H,15,16)/b11-8+
InChIKeyISHCOLGMOZZGNZ-DHZHZOJOSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid?
The IUPAC name of 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid (CID 24709935) is 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid is CC/C=C(\C)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid?
The InChIKey is ISHCOLGMOZZGNZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-8-11(2)13(17)14-10-7-5-4-6-9-12(15)16/h8H,3-7,9-10H2,1-2H3,(H,14,17)(H,15,16)/b11-8+.
What are the key properties of 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid?
7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(E)-2-methylpent-2-enoyl]amino]heptanoic acid is sourced from PubChem (CID 24709935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).