ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol

C23H48O6 — CID 88633395

IUPACethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
SMILESC=C.CCCCCCCCCCCCCCCCC(O)C(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O3.C3H8O3.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;4-1-3(6)2-5;1-2/h17,19H,2-16H2,1H3,(H,20,21);3-6H,1-2H2;1-2H2
InChIKeyCVJSJNSNUSQQBR-UHFFFAOYSA-N
MW420.63 g/mol
LogP4.44
Rot. Bonds18

About ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol

ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol (PubChem CID 88633395) has the molecular formula C23H48O6 and a molecular weight of 420.63 g/mol. Its IUPAC name is ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
PubChem CID88633395
Molecular FormulaC23H48O6
Molecular Weight420.63 g/mol
Exact Mass420.35
IUPAC Nameethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
SMILESC=C.CCCCCCCCCCCCCCCCC(O)C(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O3.C3H8O3.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;4-1-3(6)2-5;1-2/h17,19H,2-16H2,1H3,(H,20,21);3-6H,1-2H2;1-2H2
InChIKeyCVJSJNSNUSQQBR-UHFFFAOYSA-N
XLogP4.44
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.44
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

hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 131718041
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxyoctadecanoic acid;propane-1,2-diol
CID 87070694
2-hydroxytetradecanoic acid;titanium
CID 174290276
2-hydroxyheptanoic acid
CID 2750949
3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
CID 87746572
sodium;hydride;2-hydroxynonanoic acid
CID 175073840
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
CID 53470723

Frequently Asked Questions

What is the IUPAC name of ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol?
The IUPAC name of ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol (CID 88633395) is ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol is C=C.CCCCCCCCCCCCCCCCC(O)C(=O)O.OCC(O)CO.
What is the InChIKey of ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol?
The InChIKey is CVJSJNSNUSQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C3H8O3.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;4-1-3(6)2-5;1-2/h17,19H,2-16H2,1H3,(H,20,21);3-6H,1-2H2;1-2H2.
What are the key properties of ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol?
ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol has a molecular weight of 420.63 g/mol, XLogP of 4.44, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 88633395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).