dihexyl nonanedioate;5,5-dihexylnonanedioic acid

C42H80O8 — CID 175853523

IUPACdihexyl nonanedioate;5,5-dihexylnonanedioic acid
SMILESCCCCCCC(CCCCCC)(CCCC(=O)O)CCCC(=O)O.CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
InChIInChI=1S/2C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2;1-3-5-7-9-15-21(16-10-8-6-4-2,17-11-13-19(22)23)18-12-14-20(24)25/h3-19H2,1-2H3;3-18H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAQMJNGGVXJCKDW-UHFFFAOYSA-N
MW713.09 g/mol
LogP12.39
Rot. Bonds36

About dihexyl nonanedioate;5,5-dihexylnonanedioic acid

dihexyl nonanedioate;5,5-dihexylnonanedioic acid (PubChem CID 175853523) has the molecular formula C42H80O8 and a molecular weight of 713.09 g/mol. Its IUPAC name is dihexyl nonanedioate;5,5-dihexylnonanedioic acid.

Molecular Properties

Compound Namedihexyl nonanedioate;5,5-dihexylnonanedioic acid
PubChem CID175853523
Molecular FormulaC42H80O8
Molecular Weight713.09 g/mol
Exact Mass712.59
IUPAC Namedihexyl nonanedioate;5,5-dihexylnonanedioic acid
SMILESCCCCCCC(CCCCCC)(CCCC(=O)O)CCCC(=O)O.CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
InChIInChI=1S/2C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2;1-3-5-7-9-15-21(16-10-8-6-4-2,17-11-13-19(22)23)18-12-14-20(24)25/h3-19H2,1-2H3;3-18H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAQMJNGGVXJCKDW-UHFFFAOYSA-N
XLogP12.39
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.09
LogP ≤ 512.39
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

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 dihexyl nonanedioate;5,5-dihexylnonanedioic acid?
The IUPAC name of dihexyl nonanedioate;5,5-dihexylnonanedioic acid (CID 175853523) is dihexyl nonanedioate;5,5-dihexylnonanedioic acid.
What is the SMILES notation for dihexyl nonanedioate;5,5-dihexylnonanedioic acid?
The canonical SMILES for dihexyl nonanedioate;5,5-dihexylnonanedioic acid is CCCCCCC(CCCCCC)(CCCC(=O)O)CCCC(=O)O.CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC.
What is the InChIKey of dihexyl nonanedioate;5,5-dihexylnonanedioic acid?
The InChIKey is AQMJNGGVXJCKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2;1-3-5-7-9-15-21(16-10-8-6-4-2,17-11-13-19(22)23)18-12-14-20(24)25/h3-19H2,1-2H3;3-18H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of dihexyl nonanedioate;5,5-dihexylnonanedioic acid?
dihexyl nonanedioate;5,5-dihexylnonanedioic acid has a molecular weight of 713.09 g/mol, XLogP of 12.39, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl nonanedioate;5,5-dihexylnonanedioic acid is sourced from PubChem (CID 175853523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).