6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium

C29H51NO4 — CID 14479936

IUPAC6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H36N.C13H16O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h5-16H2,1-4H3;1-3,6-7H,4-5,8-10H2,(H,14,15)/q+1;/p-1
InChIKeyALQQHDVHFWZNOA-UHFFFAOYSA-M
MW477.73 g/mol
LogP6.04
Rot. Bonds19

About 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium

6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium (PubChem CID 14479936) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium.

Molecular Properties

Compound Name6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
PubChem CID14479936
Molecular FormulaC29H51NO4
Molecular Weight477.73 g/mol
Exact Mass477.38
IUPAC Name6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H36N.C13H16O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h5-16H2,1-4H3;1-3,6-7H,4-5,8-10H2,(H,14,15)/q+1;/p-1
InChIKeyALQQHDVHFWZNOA-UHFFFAOYSA-M
XLogP6.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
3-phenylpropanoate;tetrabutylazanium
CID 164672874
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
bis(O-benzyl carbamothioate);tetrabutylazanium
CID 175257170

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium?
The IUPAC name of 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium (CID 14479936) is 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium.
What is the SMILES notation for 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium?
The canonical SMILES for 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCCCC(=O)OCc1ccccc1.
What is the InChIKey of 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium?
The InChIKey is ALQQHDVHFWZNOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C13H16O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h5-16H2,1-4H3;1-3,6-7H,4-5,8-10H2,(H,14,15)/q+1;/p-1.
What are the key properties of 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium?
6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium has a molecular weight of 477.73 g/mol, XLogP of 6.04, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium is sourced from PubChem (CID 14479936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).