7-aminoheptanoic acid;benzyl octanoate

C22H37NO4 — CID 160732749

IUPAC7-aminoheptanoic acid;benzyl octanoate
SMILESCCCCCCCC(=O)OCc1ccccc1.NCCCCCCC(=O)O
InChIInChI=1S/C15H22O2.C7H15NO2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14;8-6-4-2-1-3-5-7(9)10/h6-8,10-11H,2-5,9,12-13H2,1H3;1-6,8H2,(H,9,10)
InChIKeyRUODJCCDGPCOEA-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.07
Rot. Bonds14

About 7-aminoheptanoic acid;benzyl octanoate

7-aminoheptanoic acid;benzyl octanoate (PubChem CID 160732749) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 7-aminoheptanoic acid;benzyl octanoate.

Molecular Properties

Compound Name7-aminoheptanoic acid;benzyl octanoate
PubChem CID160732749
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name7-aminoheptanoic acid;benzyl octanoate
SMILESCCCCCCCC(=O)OCc1ccccc1.NCCCCCCC(=O)O
InChIInChI=1S/C15H22O2.C7H15NO2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14;8-6-4-2-1-3-5-7(9)10/h6-8,10-11H,2-5,9,12-13H2,1H3;1-6,8H2,(H,9,10)
InChIKeyRUODJCCDGPCOEA-UHFFFAOYSA-N
XLogP5.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl heptadecanoate
CID 522569
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 2-oxodecanoate
CID 18370296
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676

Frequently Asked Questions

What is the IUPAC name of 7-aminoheptanoic acid;benzyl octanoate?
The IUPAC name of 7-aminoheptanoic acid;benzyl octanoate (CID 160732749) is 7-aminoheptanoic acid;benzyl octanoate.
What is the SMILES notation for 7-aminoheptanoic acid;benzyl octanoate?
The canonical SMILES for 7-aminoheptanoic acid;benzyl octanoate is CCCCCCCC(=O)OCc1ccccc1.NCCCCCCC(=O)O.
What is the InChIKey of 7-aminoheptanoic acid;benzyl octanoate?
The InChIKey is RUODJCCDGPCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C7H15NO2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14;8-6-4-2-1-3-5-7(9)10/h6-8,10-11H,2-5,9,12-13H2,1H3;1-6,8H2,(H,9,10).
What are the key properties of 7-aminoheptanoic acid;benzyl octanoate?
7-aminoheptanoic acid;benzyl octanoate has a molecular weight of 379.54 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminoheptanoic acid;benzyl octanoate is sourced from PubChem (CID 160732749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).