hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol

C45H90O12 — CID 131718041

IUPAChexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O3.C18H36O2.C6H10O4.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;4-1-3(6)2-5/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);3-6H,1-2H2
InChIKeyFFAZAWJMSFBQBN-UHFFFAOYSA-N
MW823.20 g/mol
LogP10.68
Rot. Bonds39

About hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol

hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol (PubChem CID 131718041) has the molecular formula C45H90O12 and a molecular weight of 823.20 g/mol. Its IUPAC name is hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Namehexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
PubChem CID131718041
Molecular FormulaC45H90O12
Molecular Weight823.20 g/mol
Exact Mass822.64
IUPAC Namehexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O3.C18H36O2.C6H10O4.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;4-1-3(6)2-5/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);3-6H,1-2H2
InChIKeyFFAZAWJMSFBQBN-UHFFFAOYSA-N
XLogP10.68
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.20
LogP ≤ 510.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
CID 88633395
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
The IUPAC name of hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol (CID 131718041) is hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol is CCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(O)CO.
What is the InChIKey of hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
The InChIKey is FFAZAWJMSFBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C18H36O2.C6H10O4.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;4-1-3(6)2-5/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);3-6H,1-2H2.
What are the key properties of hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol has a molecular weight of 823.20 g/mol, XLogP of 10.68, 39 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 131718041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).