bis(propane-1,2,3-triol);undec-10-enoic acid

C17H36O8 — CID 175703798

IUPACbis(propane-1,2,3-triol);undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C11H20O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11(12)13;2*4-1-3(6)2-5/h2H,1,3-10H2,(H,12,13);2*3-6H,1-2H2
InChIKeyYWWNWCPJNSVPHR-UHFFFAOYSA-N
MW368.47 g/mol
LogP0.04
Rot. Bonds13

About bis(propane-1,2,3-triol);undec-10-enoic acid

bis(propane-1,2,3-triol);undec-10-enoic acid (PubChem CID 175703798) has the molecular formula C17H36O8 and a molecular weight of 368.47 g/mol. Its IUPAC name is bis(propane-1,2,3-triol);undec-10-enoic acid.

Molecular Properties

Compound Namebis(propane-1,2,3-triol);undec-10-enoic acid
PubChem CID175703798
Molecular FormulaC17H36O8
Molecular Weight368.47 g/mol
Exact Mass368.24
IUPAC Namebis(propane-1,2,3-triol);undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C11H20O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11(12)13;2*4-1-3(6)2-5/h2H,1,3-10H2,(H,12,13);2*3-6H,1-2H2
InChIKeyYWWNWCPJNSVPHR-UHFFFAOYSA-N
XLogP0.04
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 50.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 87114607
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
ethenol;octadecanoic acid;propane-1,2,3-triol
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CID 139805445

Frequently Asked Questions

What is the IUPAC name of bis(propane-1,2,3-triol);undec-10-enoic acid?
The IUPAC name of bis(propane-1,2,3-triol);undec-10-enoic acid (CID 175703798) is bis(propane-1,2,3-triol);undec-10-enoic acid.
What is the SMILES notation for bis(propane-1,2,3-triol);undec-10-enoic acid?
The canonical SMILES for bis(propane-1,2,3-triol);undec-10-enoic acid is C=CCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of bis(propane-1,2,3-triol);undec-10-enoic acid?
The InChIKey is YWWNWCPJNSVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11(12)13;2*4-1-3(6)2-5/h2H,1,3-10H2,(H,12,13);2*3-6H,1-2H2.
What are the key properties of bis(propane-1,2,3-triol);undec-10-enoic acid?
bis(propane-1,2,3-triol);undec-10-enoic acid has a molecular weight of 368.47 g/mol, XLogP of 0.04, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propane-1,2,3-triol);undec-10-enoic acid is sourced from PubChem (CID 175703798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).