acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid

C61H138N6O36 — CID 173154943

IUPACacetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid
SMILESCC(=O)O.CCC(=O)O.CCCC(=O)O.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.O=C(O)CC(=O)O.O=CO
InChIInChI=1S/6C8H19NO4.C4H8O2.C3H4O4.C3H6O2.C2H4O2.CH2O2/c6*1-2-3-4-9(12-7-5-10)13-8-6-11;1-2-3-4(5)6;4-2(5)1-3(6)7;1-2-3(4)5;1-2(3)4;2-1-3/h6*10-11H,2-8H2,1H3;2-3H2,1H3,(H,5,6);1H2,(H,4,5)(H,6,7);2H2,1H3,(H,4,5);1H3,(H,3,4);1H,(H,2,3)
InChIKeyBHXXJVBUEXWWDA-UHFFFAOYSA-N
MW1531.78 g/mol
LogP0.31
Rot. Bonds59

About acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid

acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid (PubChem CID 173154943) has the molecular formula C61H138N6O36 and a molecular weight of 1531.78 g/mol. Its IUPAC name is acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid.

Molecular Properties

Compound Nameacetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid
PubChem CID173154943
Molecular FormulaC61H138N6O36
Molecular Weight1531.78 g/mol
Exact Mass1530.92
IUPAC Nameacetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid
SMILESCC(=O)O.CCC(=O)O.CCCC(=O)O.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.O=C(O)CC(=O)O.O=CO
InChIInChI=1S/6C8H19NO4.C4H8O2.C3H4O4.C3H6O2.C2H4O2.CH2O2/c6*1-2-3-4-9(12-7-5-10)13-8-6-11;1-2-3-4(5)6;4-2(5)1-3(6)7;1-2-3(4)5;1-2(3)4;2-1-3/h6*10-11H,2-8H2,1H3;2-3H2,1H3,(H,5,6);1H2,(H,4,5)(H,6,7);2H2,1H3,(H,4,5);1H3,(H,3,4);1H,(H,2,3)
InChIKeyBHXXJVBUEXWWDA-UHFFFAOYSA-N
XLogP0.31
TPSA596.76 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds59
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.78
LogP ≤ 50.31
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(2-hydroxyethoxy)amino]oxyethanol;decanoic acid
CID 173031616
tris(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);undecanedioic acid;undecanoic acid
CID 173155044
2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 174704040
2-[2-hydroxyethoxy(pentadecyl)amino]oxyethanol;octadecanoic acid
CID 90146048
2-[2-hydroxyethoxy(nonadecyl)amino]oxyethanol
CID 87327457
4-[butyl(4-hydroxybutoxy)amino]oxybutan-1-ol
CID 87183048
acetic acid;butanoic acid
CID 158263120
acetic acid;butanoic acid
CID 87533224
2-[[bis(2-hydroxyethoxy)amino]oxy-(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 87879074
butane-1,4-diol;butanoic acid
CID 86642179
acetic acid;butanoic acid;cyclohexane
CID 69297326
butan-1-ol;propanedioic acid
CID 174602760

Frequently Asked Questions

What is the IUPAC name of acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid?
The IUPAC name of acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid (CID 173154943) is acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid.
What is the SMILES notation for acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid?
The canonical SMILES for acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid is CC(=O)O.CCC(=O)O.CCCC(=O)O.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.CCCCN(OCCO)OCCO.O=C(O)CC(=O)O.O=CO.
What is the InChIKey of acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid?
The InChIKey is BHXXJVBUEXWWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/6C8H19NO4.C4H8O2.C3H4O4.C3H6O2.C2H4O2.CH2O2/c6*1-2-3-4-9(12-7-5-10)13-8-6-11;1-2-3-4(5)6;4-2(5)1-3(6)7;1-2-3(4)5;1-2(3)4;2-1-3/h6*10-11H,2-8H2,1H3;2-3H2,1H3,(H,5,6);1H2,(H,4,5)(H,6,7);2H2,1H3,(H,4,5);1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid?
acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid has a molecular weight of 1531.78 g/mol, XLogP of 0.31, 59 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanoic acid;hexakis(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);formic acid;propanedioic acid;propanoic acid is sourced from PubChem (CID 173154943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).