didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)

C60H112O16 — CID 159854583

IUPACdidecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C26H50O4.C22H42O4.2C6H10O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;2*7-5(8)3-1-2-4-6(9)10/h3-24H2,1-2H3;3-20H2,1-2H3;2*1-4H2,(H,7,8)(H,9,10)
InChIKeyNQJBXEITYGKWCY-UHFFFAOYSA-N
MW1089.54 g/mol
LogP15.70
Rot. Bonds52

About didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)

didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid) (PubChem CID 159854583) has the molecular formula C60H112O16 and a molecular weight of 1089.54 g/mol. Its IUPAC name is didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid).

Molecular Properties

Compound Namedidecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
PubChem CID159854583
Molecular FormulaC60H112O16
Molecular Weight1089.54 g/mol
Exact Mass1088.80
IUPAC Namedidecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C26H50O4.C22H42O4.2C6H10O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;2*7-5(8)3-1-2-4-6(9)10/h3-24H2,1-2H3;3-20H2,1-2H3;2*1-4H2,(H,7,8)(H,9,10)
InChIKeyNQJBXEITYGKWCY-UHFFFAOYSA-N
XLogP15.70
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.54
LogP ≤ 515.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)?
The IUPAC name of didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid) (CID 159854583) is didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid).
What is the SMILES notation for didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)?
The canonical SMILES for didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid) is CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)?
The InChIKey is NQJBXEITYGKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4.C22H42O4.2C6H10O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;2*7-5(8)3-1-2-4-6(9)10/h3-24H2,1-2H3;3-20H2,1-2H3;2*1-4H2,(H,7,8)(H,9,10).
What are the key properties of didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)?
didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid) has a molecular weight of 1089.54 g/mol, XLogP of 15.70, 52 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid) is sourced from PubChem (CID 159854583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).