butyl butanoate;hexanedioic acid

C22H42O8 — CID 175231996

IUPACbutyl butanoate;hexanedioic acid
SMILESCCCCOC(=O)CCC.CCCCOC(=O)CCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C8H16O2.C6H10O4/c2*1-3-5-7-10-8(9)6-4-2;7-5(8)3-1-2-4-6(9)10/h2*3-7H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyQDIBNVHWKMNZHU-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.98
Rot. Bonds15

About butyl butanoate;hexanedioic acid

butyl butanoate;hexanedioic acid (PubChem CID 175231996) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is butyl butanoate;hexanedioic acid.

Molecular Properties

Compound Namebutyl butanoate;hexanedioic acid
PubChem CID175231996
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Namebutyl butanoate;hexanedioic acid
SMILESCCCCOC(=O)CCC.CCCCOC(=O)CCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C8H16O2.C6H10O4/c2*1-3-5-7-10-8(9)6-4-2;7-5(8)3-1-2-4-6(9)10/h2*3-7H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyQDIBNVHWKMNZHU-UHFFFAOYSA-N
XLogP4.98
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butanoyloxypentanoic acid
CID 54166172
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986
dodecanoic acid;hexyl decanoate
CID 175361588
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-octacosoxy-6-oxohexanoic acid
CID 154142951

Frequently Asked Questions

What is the IUPAC name of butyl butanoate;hexanedioic acid?
The IUPAC name of butyl butanoate;hexanedioic acid (CID 175231996) is butyl butanoate;hexanedioic acid.
What is the SMILES notation for butyl butanoate;hexanedioic acid?
The canonical SMILES for butyl butanoate;hexanedioic acid is CCCCOC(=O)CCC.CCCCOC(=O)CCC.O=C(O)CCCCC(=O)O.
What is the InChIKey of butyl butanoate;hexanedioic acid?
The InChIKey is QDIBNVHWKMNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O2.C6H10O4/c2*1-3-5-7-10-8(9)6-4-2;7-5(8)3-1-2-4-6(9)10/h2*3-7H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of butyl butanoate;hexanedioic acid?
butyl butanoate;hexanedioic acid has a molecular weight of 434.57 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl butanoate;hexanedioic acid is sourced from PubChem (CID 175231996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).