cyclohexene;bis(nonanoic acid)

C24H46O4 — CID 159857878

IUPACcyclohexene;bis(nonanoic acid)
SMILESC1=CCCCC1.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O
InChIInChI=1S/2C9H18O2.C6H10/c2*1-2-3-4-5-6-7-8-9(10)11;1-2-4-6-5-3-1/h2*2-8H2,1H3,(H,10,11);1-2H,3-6H2
InChIKeyNQTLRNRDAWDZMS-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.76
Rot. Bonds14

About cyclohexene;bis(nonanoic acid)

cyclohexene;bis(nonanoic acid) (PubChem CID 159857878) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is cyclohexene;bis(nonanoic acid).

Molecular Properties

Compound Namecyclohexene;bis(nonanoic acid)
PubChem CID159857878
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namecyclohexene;bis(nonanoic acid)
SMILESC1=CCCCC1.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O
InChIInChI=1S/2C9H18O2.C6H10/c2*1-2-3-4-5-6-7-8-9(10)11;1-2-4-6-5-3-1/h2*2-8H2,1H3,(H,10,11);1-2H,3-6H2
InChIKeyNQTLRNRDAWDZMS-UHFFFAOYSA-N
XLogP7.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of cyclohexene;bis(nonanoic acid)?
The IUPAC name of cyclohexene;bis(nonanoic acid) (CID 159857878) is cyclohexene;bis(nonanoic acid).
What is the SMILES notation for cyclohexene;bis(nonanoic acid)?
The canonical SMILES for cyclohexene;bis(nonanoic acid) is C1=CCCCC1.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O.
What is the InChIKey of cyclohexene;bis(nonanoic acid)?
The InChIKey is NQTLRNRDAWDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2.C6H10/c2*1-2-3-4-5-6-7-8-9(10)11;1-2-4-6-5-3-1/h2*2-8H2,1H3,(H,10,11);1-2H,3-6H2.
What are the key properties of cyclohexene;bis(nonanoic acid)?
cyclohexene;bis(nonanoic acid) has a molecular weight of 398.63 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;bis(nonanoic acid) is sourced from PubChem (CID 159857878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).