ethyl(hexyl)azanium;2-ethylhexyl carbonate

C17H37NO3 — CID 89388623

IUPACethyl(hexyl)azanium;2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)[O-].CCCCCC[NH2+]CC
InChIInChI=1S/C9H18O3.C8H19N/c1-3-5-6-8(4-2)7-12-9(10)11;1-3-5-6-7-8-9-4-2/h8H,3-7H2,1-2H3,(H,10,11);9H,3-8H2,1-2H3
InChIKeyKYVGETPEUXJKHD-UHFFFAOYSA-N
MW303.49 g/mol
LogP2.71
Rot. Bonds12

About ethyl(hexyl)azanium;2-ethylhexyl carbonate

ethyl(hexyl)azanium;2-ethylhexyl carbonate (PubChem CID 89388623) has the molecular formula C17H37NO3 and a molecular weight of 303.49 g/mol. Its IUPAC name is ethyl(hexyl)azanium;2-ethylhexyl carbonate.

Molecular Properties

Compound Nameethyl(hexyl)azanium;2-ethylhexyl carbonate
PubChem CID89388623
Molecular FormulaC17H37NO3
Molecular Weight303.49 g/mol
Exact Mass303.28
IUPAC Nameethyl(hexyl)azanium;2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)[O-].CCCCCC[NH2+]CC
InChIInChI=1S/C9H18O3.C8H19N/c1-3-5-6-8(4-2)7-12-9(10)11;1-3-5-6-7-8-9-4-2/h8H,3-7H2,1-2H3,(H,10,11);9H,3-8H2,1-2H3
InChIKeyKYVGETPEUXJKHD-UHFFFAOYSA-N
XLogP2.71
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-ethylhexyl pentadecyl carbonate
CID 91693131
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethyltridecyl propanoate
CID 172787512
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
2-ethylundecyl nonanoate
CID 176969573

Frequently Asked Questions

What is the IUPAC name of ethyl(hexyl)azanium;2-ethylhexyl carbonate?
The IUPAC name of ethyl(hexyl)azanium;2-ethylhexyl carbonate (CID 89388623) is ethyl(hexyl)azanium;2-ethylhexyl carbonate.
What is the SMILES notation for ethyl(hexyl)azanium;2-ethylhexyl carbonate?
The canonical SMILES for ethyl(hexyl)azanium;2-ethylhexyl carbonate is CCCCC(CC)COC(=O)[O-].CCCCCC[NH2+]CC.
What is the InChIKey of ethyl(hexyl)azanium;2-ethylhexyl carbonate?
The InChIKey is KYVGETPEUXJKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C8H19N/c1-3-5-6-8(4-2)7-12-9(10)11;1-3-5-6-7-8-9-4-2/h8H,3-7H2,1-2H3,(H,10,11);9H,3-8H2,1-2H3.
What are the key properties of ethyl(hexyl)azanium;2-ethylhexyl carbonate?
ethyl(hexyl)azanium;2-ethylhexyl carbonate has a molecular weight of 303.49 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(hexyl)azanium;2-ethylhexyl carbonate is sourced from PubChem (CID 89388623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).