ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid

C12H27NO6S — CID 174595466

IUPACethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid
SMILESCCCCC(CC)(C(=O)OCC)C(C)N.O=S(=O)(O)O
InChIInChI=1S/C12H25NO2.H2O4S/c1-5-8-9-12(6-2,10(4)13)11(14)15-7-3;1-5(2,3)4/h10H,5-9,13H2,1-4H3;(H2,1,2,3,4)
InChIKeyXGFZRENPCGNQQA-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.83
Rot. Bonds7

About ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid

ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid (PubChem CID 174595466) has the molecular formula C12H27NO6S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid.

Molecular Properties

Compound Nameethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid
PubChem CID174595466
Molecular FormulaC12H27NO6S
Molecular Weight313.42 g/mol
Exact Mass313.16
IUPAC Nameethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid
SMILESCCCCC(CC)(C(=O)OCC)C(C)N.O=S(=O)(O)O
InChIInChI=1S/C12H25NO2.H2O4S/c1-5-8-9-12(6-2,10(4)13)11(14)15-7-3;1-5(2,3)4/h10H,5-9,13H2,1-4H3;(H2,1,2,3,4)
InChIKeyXGFZRENPCGNQQA-UHFFFAOYSA-N
XLogP1.83
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2,2-dichlorohexanoate
CID 24975968
2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate
CID 142796110
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
CID 122517299
3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate
CID 173344410
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
2-(1-bromoethyl)-2-ethylhexanoic acid
CID 174300584
3-ethoxycarbonyl-2,3-diethylpentanoic acid
CID 89049085
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid?
The IUPAC name of ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid (CID 174595466) is ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid.
What is the SMILES notation for ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid?
The canonical SMILES for ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid is CCCCC(CC)(C(=O)OCC)C(C)N.O=S(=O)(O)O.
What is the InChIKey of ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid?
The InChIKey is XGFZRENPCGNQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2.H2O4S/c1-5-8-9-12(6-2,10(4)13)11(14)15-7-3;1-5(2,3)4/h10H,5-9,13H2,1-4H3;(H2,1,2,3,4).
What are the key properties of ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid?
ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid has a molecular weight of 313.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid is sourced from PubChem (CID 174595466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).