bis(decanoic acid);bis(octanoic acid)

C36H72O8 — CID 160578094

IUPACbis(decanoic acid);bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/2C10H20O2.2C8H16O2/c2*1-2-3-4-5-6-7-8-9-10(11)12;2*1-2-3-4-5-6-7-8(9)10/h2*2-9H2,1H3,(H,11,12);2*2-7H2,1H3,(H,9,10)
InChIKeyRBKKQOUTIUGDLQ-UHFFFAOYSA-N
MW632.96 g/mol
LogP11.29
Rot. Bonds28

About bis(decanoic acid);bis(octanoic acid)

bis(decanoic acid);bis(octanoic acid) (PubChem CID 160578094) has the molecular formula C36H72O8 and a molecular weight of 632.96 g/mol. Its IUPAC name is bis(decanoic acid);bis(octanoic acid).

Molecular Properties

Compound Namebis(decanoic acid);bis(octanoic acid)
PubChem CID160578094
Molecular FormulaC36H72O8
Molecular Weight632.96 g/mol
Exact Mass632.52
IUPAC Namebis(decanoic acid);bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/2C10H20O2.2C8H16O2/c2*1-2-3-4-5-6-7-8-9-10(11)12;2*1-2-3-4-5-6-7-8(9)10/h2*2-9H2,1H3,(H,11,12);2*2-7H2,1H3,(H,9,10)
InChIKeyRBKKQOUTIUGDLQ-UHFFFAOYSA-N
XLogP11.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.96
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of bis(decanoic acid);bis(octanoic acid)?
The IUPAC name of bis(decanoic acid);bis(octanoic acid) (CID 160578094) is bis(decanoic acid);bis(octanoic acid).
What is the SMILES notation for bis(decanoic acid);bis(octanoic acid)?
The canonical SMILES for bis(decanoic acid);bis(octanoic acid) is CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of bis(decanoic acid);bis(octanoic acid)?
The InChIKey is RBKKQOUTIUGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2.2C8H16O2/c2*1-2-3-4-5-6-7-8-9-10(11)12;2*1-2-3-4-5-6-7-8(9)10/h2*2-9H2,1H3,(H,11,12);2*2-7H2,1H3,(H,9,10).
What are the key properties of bis(decanoic acid);bis(octanoic acid)?
bis(decanoic acid);bis(octanoic acid) has a molecular weight of 632.96 g/mol, XLogP of 11.29, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decanoic acid);bis(octanoic acid) is sourced from PubChem (CID 160578094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).