octadecanoic acid;bis((Z)-octadec-9-enoic acid)

C54H104O6 — CID 88752533

IUPACoctadecanoic acid;bis((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.2C18H34O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20);2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b;2*10-9-
InChIKeyXFFIJFQYPZLQES-QHZLVCOXSA-N
MW849.42 g/mol
LogP18.55
Rot. Bonds46

About octadecanoic acid;bis((Z)-octadec-9-enoic acid)

octadecanoic acid;bis((Z)-octadec-9-enoic acid) (PubChem CID 88752533) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is octadecanoic acid;bis((Z)-octadec-9-enoic acid).

Molecular Properties

Compound Nameoctadecanoic acid;bis((Z)-octadec-9-enoic acid)
PubChem CID88752533
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Nameoctadecanoic acid;bis((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.2C18H34O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20);2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b;2*10-9-
InChIKeyXFFIJFQYPZLQES-QHZLVCOXSA-N
XLogP18.55
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 518.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;bis((Z)-octadec-9-enoic acid)?
The IUPAC name of octadecanoic acid;bis((Z)-octadec-9-enoic acid) (CID 88752533) is octadecanoic acid;bis((Z)-octadec-9-enoic acid).
What is the SMILES notation for octadecanoic acid;bis((Z)-octadec-9-enoic acid)?
The canonical SMILES for octadecanoic acid;bis((Z)-octadec-9-enoic acid) is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;bis((Z)-octadec-9-enoic acid)?
The InChIKey is XFFIJFQYPZLQES-QHZLVCOXSA-N. The full InChI is InChI=1S/C18H36O2.2C18H34O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20);2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b;2*10-9-.
What are the key properties of octadecanoic acid;bis((Z)-octadec-9-enoic acid)?
octadecanoic acid;bis((Z)-octadec-9-enoic acid) has a molecular weight of 849.42 g/mol, XLogP of 18.55, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;bis((Z)-octadec-9-enoic acid) is sourced from PubChem (CID 88752533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).