butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid

C32H64O9 — CID 158856590

IUPACbutanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid
SMILESCCCC(=O)O.CCCC(=O)OCC.CCCC=O.CCCCCCCC(=O)O.CCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2.C8H16O2.C6H12O2.C4H8O2.C4H8O/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-3-4-5-6-7-8(9)10;1-3-5-6(7)8-4-2;1-2-3-4(5)6;1-2-3-4-5/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10);3-5H2,1-2H3;2-3H2,1H3,(H,5,6);4H,2-3H2,1H3
InChIKeyJADBKINNBAZITG-UHFFFAOYSA-N
MW592.86 g/mol
LogP8.55
Rot. Bonds20

About butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid

butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid (PubChem CID 158856590) has the molecular formula C32H64O9 and a molecular weight of 592.86 g/mol. Its IUPAC name is butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid.

Molecular Properties

Compound Namebutanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid
PubChem CID158856590
Molecular FormulaC32H64O9
Molecular Weight592.86 g/mol
Exact Mass592.46
IUPAC Namebutanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid
SMILESCCCC(=O)O.CCCC(=O)OCC.CCCC=O.CCCCCCCC(=O)O.CCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2.C8H16O2.C6H12O2.C4H8O2.C4H8O/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-3-4-5-6-7-8(9)10;1-3-5-6(7)8-4-2;1-2-3-4(5)6;1-2-3-4-5/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10);3-5H2,1-2H3;2-3H2,1H3,(H,5,6);4H,2-3H2,1H3
InChIKeyJADBKINNBAZITG-UHFFFAOYSA-N
XLogP8.55
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl octanoate;octanoic acid
CID 18625122
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl butanoate;hexanal
CID 88606790
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
CID 175591452
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid?
The IUPAC name of butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid (CID 158856590) is butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid.
What is the SMILES notation for butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid?
The canonical SMILES for butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid is CCCC(=O)O.CCCC(=O)OCC.CCCC=O.CCCCCCCC(=O)O.CCCCCCCC(=O)OCC.
What is the InChIKey of butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid?
The InChIKey is JADBKINNBAZITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C8H16O2.C6H12O2.C4H8O2.C4H8O/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-3-4-5-6-7-8(9)10;1-3-5-6(7)8-4-2;1-2-3-4(5)6;1-2-3-4-5/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10);3-5H2,1-2H3;2-3H2,1H3,(H,5,6);4H,2-3H2,1H3.
What are the key properties of butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid?
butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid has a molecular weight of 592.86 g/mol, XLogP of 8.55, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid is sourced from PubChem (CID 158856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).