9-O-butyl 1-O-ethyl 2-aminononanedioate

C15H29NO4 — CID 151090752

IUPAC9-O-butyl 1-O-ethyl 2-aminononanedioate
SMILESCCCCOC(=O)CCCCCCC(N)C(=O)OCC
InChIInChI=1S/C15H29NO4/c1-3-5-12-20-14(17)11-9-7-6-8-10-13(16)15(18)19-4-2/h13H,3-12,16H2,1-2H3
InChIKeyMMBNHVYBGCNKCS-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.56
Rot. Bonds12

About 9-O-butyl 1-O-ethyl 2-aminononanedioate

9-O-butyl 1-O-ethyl 2-aminononanedioate (PubChem CID 151090752) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 9-O-butyl 1-O-ethyl 2-aminononanedioate.

Molecular Properties

Compound Name9-O-butyl 1-O-ethyl 2-aminononanedioate
PubChem CID151090752
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name9-O-butyl 1-O-ethyl 2-aminononanedioate
SMILESCCCCOC(=O)CCCCCCC(N)C(=O)OCC
InChIInChI=1S/C15H29NO4/c1-3-5-12-20-14(17)11-9-7-6-8-10-13(16)15(18)19-4-2/h13H,3-12,16H2,1-2H3
InChIKeyMMBNHVYBGCNKCS-UHFFFAOYSA-N
XLogP2.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dibutyl heptadecanedioate
CID 87117348
dioctadecyl 2-aminopentanedioate
CID 10078023
butyl 10-methylundecanoate
CID 123469590
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
butyl 15-methylhexadecanoate
CID 91692813
butyl pentacosanoate
CID 54548273
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of 9-O-butyl 1-O-ethyl 2-aminononanedioate?
The IUPAC name of 9-O-butyl 1-O-ethyl 2-aminononanedioate (CID 151090752) is 9-O-butyl 1-O-ethyl 2-aminononanedioate.
What is the SMILES notation for 9-O-butyl 1-O-ethyl 2-aminononanedioate?
The canonical SMILES for 9-O-butyl 1-O-ethyl 2-aminononanedioate is CCCCOC(=O)CCCCCCC(N)C(=O)OCC.
What is the InChIKey of 9-O-butyl 1-O-ethyl 2-aminononanedioate?
The InChIKey is MMBNHVYBGCNKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-3-5-12-20-14(17)11-9-7-6-8-10-13(16)15(18)19-4-2/h13H,3-12,16H2,1-2H3.
What are the key properties of 9-O-butyl 1-O-ethyl 2-aminononanedioate?
9-O-butyl 1-O-ethyl 2-aminononanedioate has a molecular weight of 287.40 g/mol, XLogP of 2.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-butyl 1-O-ethyl 2-aminononanedioate is sourced from PubChem (CID 151090752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).