3-[dodecyl(hexyl)carbamoyl]heptanoic acid

C26H51NO3 — CID 58122294

IUPAC3-[dodecyl(hexyl)carbamoyl]heptanoic acid
SMILESCCCCCCCCCCCCN(CCCCCC)C(=O)C(CCCC)CC(=O)O
InChIInChI=1S/C26H51NO3/c1-4-7-10-12-13-14-15-16-17-19-22-27(21-18-11-8-5-2)26(30)24(20-9-6-3)23-25(28)29/h24H,4-23H2,1-3H3,(H,28,29)
InChIKeyOHVQMNLKGUKORD-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.60
Rot. Bonds22

About 3-[dodecyl(hexyl)carbamoyl]heptanoic acid

3-[dodecyl(hexyl)carbamoyl]heptanoic acid (PubChem CID 58122294) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 3-[dodecyl(hexyl)carbamoyl]heptanoic acid.

Molecular Properties

Compound Name3-[dodecyl(hexyl)carbamoyl]heptanoic acid
PubChem CID58122294
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name3-[dodecyl(hexyl)carbamoyl]heptanoic acid
SMILESCCCCCCCCCCCCN(CCCCCC)C(=O)C(CCCC)CC(=O)O
InChIInChI=1S/C26H51NO3/c1-4-7-10-12-13-14-15-16-17-19-22-27(21-18-11-8-5-2)26(30)24(20-9-6-3)23-25(28)29/h24H,4-23H2,1-3H3,(H,28,29)
InChIKeyOHVQMNLKGUKORD-UHFFFAOYSA-N
XLogP7.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[dodecyl(hexyl)carbamoyl]heptanoic acid?
The IUPAC name of 3-[dodecyl(hexyl)carbamoyl]heptanoic acid (CID 58122294) is 3-[dodecyl(hexyl)carbamoyl]heptanoic acid.
What is the SMILES notation for 3-[dodecyl(hexyl)carbamoyl]heptanoic acid?
The canonical SMILES for 3-[dodecyl(hexyl)carbamoyl]heptanoic acid is CCCCCCCCCCCCN(CCCCCC)C(=O)C(CCCC)CC(=O)O.
What is the InChIKey of 3-[dodecyl(hexyl)carbamoyl]heptanoic acid?
The InChIKey is OHVQMNLKGUKORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-4-7-10-12-13-14-15-16-17-19-22-27(21-18-11-8-5-2)26(30)24(20-9-6-3)23-25(28)29/h24H,4-23H2,1-3H3,(H,28,29).
What are the key properties of 3-[dodecyl(hexyl)carbamoyl]heptanoic acid?
3-[dodecyl(hexyl)carbamoyl]heptanoic acid has a molecular weight of 425.70 g/mol, XLogP of 7.60, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl(hexyl)carbamoyl]heptanoic acid is sourced from PubChem (CID 58122294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).