bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid

C22H46O6 — CID 87653500

IUPACbis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCO.OCCO
InChIInChI=1S/C18H34O2.2C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-4H,1-2H2/b10-9-;;
InChIKeyLDLXHBKYDXNDQR-XXAVUKJNSA-N
MW406.60 g/mol
LogP4.05
Rot. Bonds17

About bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid

bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid (PubChem CID 87653500) has the molecular formula C22H46O6 and a molecular weight of 406.60 g/mol. Its IUPAC name is bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Namebis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
PubChem CID87653500
Molecular FormulaC22H46O6
Molecular Weight406.60 g/mol
Exact Mass406.33
IUPAC Namebis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCO.OCCO
InChIInChI=1S/C18H34O2.2C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-4H,1-2H2/b10-9-;;
InChIKeyLDLXHBKYDXNDQR-XXAVUKJNSA-N
XLogP4.05
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136

Frequently Asked Questions

What is the IUPAC name of bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid?
The IUPAC name of bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid (CID 87653500) is bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid.
What is the SMILES notation for bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid?
The canonical SMILES for bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCCO.OCCO.
What is the InChIKey of bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid?
The InChIKey is LDLXHBKYDXNDQR-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.2C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-4H,1-2H2/b10-9-;;.
What are the key properties of bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid?
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid has a molecular weight of 406.60 g/mol, XLogP of 4.05, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid is sourced from PubChem (CID 87653500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).