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

C36H71O8P — CID 175722517

IUPACbis((Z)-octadec-9-enoic acid);phosphoric acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=P(O)(O)O
InChIInChI=1S/2C18H34O2.H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2,3)4/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);(H3,1,2,3,4)/b2*10-9-;
InChIKeyLQWVWBZARGUUEP-CVBJKYQLSA-N
MW662.93 g/mol
LogP11.29
Rot. Bonds30

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

bis((Z)-octadec-9-enoic acid);phosphoric acid (PubChem CID 175722517) has the molecular formula C36H71O8P and a molecular weight of 662.93 g/mol. Its IUPAC name is bis((Z)-octadec-9-enoic acid);phosphoric acid.

Molecular Properties

Compound Namebis((Z)-octadec-9-enoic acid);phosphoric acid
PubChem CID175722517
Molecular FormulaC36H71O8P
Molecular Weight662.93 g/mol
Exact Mass662.49
IUPAC Namebis((Z)-octadec-9-enoic acid);phosphoric acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=P(O)(O)O
InChIInChI=1S/2C18H34O2.H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2,3)4/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);(H3,1,2,3,4)/b2*10-9-;
InChIKeyLQWVWBZARGUUEP-CVBJKYQLSA-N
XLogP11.29
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 511.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
(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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-octadec-9-enoic acid);phosphoric acid?
The IUPAC name of bis((Z)-octadec-9-enoic acid);phosphoric acid (CID 175722517) is bis((Z)-octadec-9-enoic acid);phosphoric acid.
What is the SMILES notation for bis((Z)-octadec-9-enoic acid);phosphoric acid?
The canonical SMILES for bis((Z)-octadec-9-enoic acid);phosphoric acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=P(O)(O)O.
What is the InChIKey of bis((Z)-octadec-9-enoic acid);phosphoric acid?
The InChIKey is LQWVWBZARGUUEP-CVBJKYQLSA-N. The full InChI is InChI=1S/2C18H34O2.H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2,3)4/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);(H3,1,2,3,4)/b2*10-9-;.
What are the key properties of bis((Z)-octadec-9-enoic acid);phosphoric acid?
bis((Z)-octadec-9-enoic acid);phosphoric acid has a molecular weight of 662.93 g/mol, XLogP of 11.29, 30 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-octadec-9-enoic acid);phosphoric acid is sourced from PubChem (CID 175722517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).