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

C36H70O5 — CID 172796768

IUPACbis((Z)-octadec-9-enoic acid);hydrate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O
InChIInChI=1S/2C18H34O2.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H2/b2*10-9-;
InChIKeyQHQXHPFLFLSZFT-CVBJKYQLSA-N
MW582.95 g/mol
LogP11.39
Rot. Bonds30

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

bis((Z)-octadec-9-enoic acid);hydrate (PubChem CID 172796768) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is bis((Z)-octadec-9-enoic acid);hydrate.

Molecular Properties

Compound Namebis((Z)-octadec-9-enoic acid);hydrate
PubChem CID172796768
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Namebis((Z)-octadec-9-enoic acid);hydrate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O
InChIInChI=1S/2C18H34O2.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H2/b2*10-9-;
InChIKeyQHQXHPFLFLSZFT-CVBJKYQLSA-N
XLogP11.39
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 511.39
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

(E)-icos-11-enoic acid;hydrate
CID 163207099
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-octadec-9-enoic acid);hydrate?
The IUPAC name of bis((Z)-octadec-9-enoic acid);hydrate (CID 172796768) is bis((Z)-octadec-9-enoic acid);hydrate.
What is the SMILES notation for bis((Z)-octadec-9-enoic acid);hydrate?
The canonical SMILES for bis((Z)-octadec-9-enoic acid);hydrate is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O.
What is the InChIKey of bis((Z)-octadec-9-enoic acid);hydrate?
The InChIKey is QHQXHPFLFLSZFT-CVBJKYQLSA-N. The full InChI is InChI=1S/2C18H34O2.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H2/b2*10-9-;.
What are the key properties of bis((Z)-octadec-9-enoic acid);hydrate?
bis((Z)-octadec-9-enoic acid);hydrate has a molecular weight of 582.95 g/mol, XLogP of 11.39, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-octadec-9-enoic acid);hydrate is sourced from PubChem (CID 172796768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).