7-[acetyl(decan-2-yl)amino]heptanoic acid

C19H37NO3 — CID 71399864

IUPAC7-[acetyl(decan-2-yl)amino]heptanoic acid
SMILESCCCCCCCCC(C)N(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H37NO3/c1-4-5-6-7-8-11-14-17(2)20(18(3)21)16-13-10-9-12-15-19(22)23/h17H,4-16H2,1-3H3,(H,22,23)
InChIKeySMTAAUDRAVXBFM-UHFFFAOYSA-N
MW327.51 g/mol
LogP5.01
Rot. Bonds15

About 7-[acetyl(decan-2-yl)amino]heptanoic acid

7-[acetyl(decan-2-yl)amino]heptanoic acid (PubChem CID 71399864) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is 7-[acetyl(decan-2-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[acetyl(decan-2-yl)amino]heptanoic acid
PubChem CID71399864
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Name7-[acetyl(decan-2-yl)amino]heptanoic acid
SMILESCCCCCCCCC(C)N(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H37NO3/c1-4-5-6-7-8-11-14-17(2)20(18(3)21)16-13-10-9-12-15-19(22)23/h17H,4-16H2,1-3H3,(H,22,23)
InChIKeySMTAAUDRAVXBFM-UHFFFAOYSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.01
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 7-[acetyl(decan-2-yl)amino]heptanoic acid?
The IUPAC name of 7-[acetyl(decan-2-yl)amino]heptanoic acid (CID 71399864) is 7-[acetyl(decan-2-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[acetyl(decan-2-yl)amino]heptanoic acid?
The canonical SMILES for 7-[acetyl(decan-2-yl)amino]heptanoic acid is CCCCCCCCC(C)N(CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 7-[acetyl(decan-2-yl)amino]heptanoic acid?
The InChIKey is SMTAAUDRAVXBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3/c1-4-5-6-7-8-11-14-17(2)20(18(3)21)16-13-10-9-12-15-19(22)23/h17H,4-16H2,1-3H3,(H,22,23).
What are the key properties of 7-[acetyl(decan-2-yl)amino]heptanoic acid?
7-[acetyl(decan-2-yl)amino]heptanoic acid has a molecular weight of 327.51 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[acetyl(decan-2-yl)amino]heptanoic acid is sourced from PubChem (CID 71399864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).