(Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol

C36H72O14 — CID 156595034

IUPAC(Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO
InChIInChI=1S/C18H38O12.C18H34O2/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-24H,1-14H2;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyIQSJAAFHGCILRF-SVMKZPJVSA-N
MW728.96 g/mol
LogP2.62
Rot. Bonds38

About (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol

(Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol (PubChem CID 156595034) has the molecular formula C36H72O14 and a molecular weight of 728.96 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
PubChem CID156595034
Molecular FormulaC36H72O14
Molecular Weight728.96 g/mol
Exact Mass728.49
IUPAC Name(Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO
InChIInChI=1S/C18H38O12.C18H34O2/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-24H,1-14H2;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyIQSJAAFHGCILRF-SVMKZPJVSA-N
XLogP2.62
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 52.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
The IUPAC name of (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol (CID 156595034) is (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol.
What is the SMILES notation for (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
The canonical SMILES for (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO.
What is the InChIKey of (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
The InChIKey is IQSJAAFHGCILRF-SVMKZPJVSA-N. The full InChI is InChI=1S/C18H38O12.C18H34O2/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-24H,1-14H2;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-.
What are the key properties of (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
(Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol has a molecular weight of 728.96 g/mol, XLogP of 2.62, 38 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol is sourced from PubChem (CID 156595034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).