benzoic acid;bis(5-methylhexanoic acid)

C21H34O6 — CID 68983380

IUPACbenzoic acid;bis(5-methylhexanoic acid)
SMILESCC(C)CCCC(=O)O.CC(C)CCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C7H14O2/c8-7(9)6-4-2-1-3-5-6;2*1-6(2)4-3-5-7(8)9/h1-5H,(H,8,9);2*6H,3-5H2,1-2H3,(H,8,9)
InChIKeyQODZKIMJNLMLED-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.18
Rot. Bonds9

About benzoic acid;bis(5-methylhexanoic acid)

benzoic acid;bis(5-methylhexanoic acid) (PubChem CID 68983380) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is benzoic acid;bis(5-methylhexanoic acid).

Molecular Properties

Compound Namebenzoic acid;bis(5-methylhexanoic acid)
PubChem CID68983380
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Namebenzoic acid;bis(5-methylhexanoic acid)
SMILESCC(C)CCCC(=O)O.CC(C)CCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C7H14O2/c8-7(9)6-4-2-1-3-5-6;2*1-6(2)4-3-5-7(8)9/h1-5H,(H,8,9);2*6H,3-5H2,1-2H3,(H,8,9)
InChIKeyQODZKIMJNLMLED-UHFFFAOYSA-N
XLogP5.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;16-methylheptadecanoic acid
CID 70376477
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
5-methylhexanoic acid;4-methylpentan-1-ol
CID 87646285
6-methyl-1-phenylheptan-1-one
CID 64505975
18-methyl-1-phenylnonadecan-1-one
CID 141198244
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
CID 159623984
5-hydroxy-6-oxo-6-phenylhexanoic acid
CID 151820030
6-methylheptanoic acid;vanadium
CID 174623955
16-methylheptadecanoic acid
CID 87200881
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
λ2-plumbane;6-methylheptanoic acid
CID 175289081
benzoic acid;methanol
CID 67901482

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(5-methylhexanoic acid)?
The IUPAC name of benzoic acid;bis(5-methylhexanoic acid) (CID 68983380) is benzoic acid;bis(5-methylhexanoic acid).
What is the SMILES notation for benzoic acid;bis(5-methylhexanoic acid)?
The canonical SMILES for benzoic acid;bis(5-methylhexanoic acid) is CC(C)CCCC(=O)O.CC(C)CCCC(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(5-methylhexanoic acid)?
The InChIKey is QODZKIMJNLMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C7H14O2/c8-7(9)6-4-2-1-3-5-6;2*1-6(2)4-3-5-7(8)9/h1-5H,(H,8,9);2*6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of benzoic acid;bis(5-methylhexanoic acid)?
benzoic acid;bis(5-methylhexanoic acid) has a molecular weight of 382.50 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(5-methylhexanoic acid) is sourced from PubChem (CID 68983380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).