disodium;21-(3-oxidopropanoyloxy)henicosanoate

C24H44Na2O5 — CID 175797482

IUPACdisodium;21-(3-oxidopropanoyloxy)henicosanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCCCCCOC(=O)CC[O-].[Na+].[Na+]
InChIInChI=1S/C24H45O5.2Na/c25-21-20-24(28)29-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-23(26)27;;/h1-22H2,(H,26,27);;/q-1;2*+1/p-1
InChIKeyUIVPCKQDWQGHLQ-UHFFFAOYSA-M
MW458.59 g/mol
LogP-1.55
Rot. Bonds23

About disodium;21-(3-oxidopropanoyloxy)henicosanoate

disodium;21-(3-oxidopropanoyloxy)henicosanoate (PubChem CID 175797482) has the molecular formula C24H44Na2O5 and a molecular weight of 458.59 g/mol. Its IUPAC name is disodium;21-(3-oxidopropanoyloxy)henicosanoate.

Molecular Properties

Compound Namedisodium;21-(3-oxidopropanoyloxy)henicosanoate
PubChem CID175797482
Molecular FormulaC24H44Na2O5
Molecular Weight458.59 g/mol
Exact Mass458.30
IUPAC Namedisodium;21-(3-oxidopropanoyloxy)henicosanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCCCCCOC(=O)CC[O-].[Na+].[Na+]
InChIInChI=1S/C24H45O5.2Na/c25-21-20-24(28)29-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-23(26)27;;/h1-22H2,(H,26,27);;/q-1;2*+1/p-1
InChIKeyUIVPCKQDWQGHLQ-UHFFFAOYSA-M
XLogP-1.55
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
CID 20517212
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
6-(4-hydroxybutoxy)-6-oxohexanoate
CID 22388755
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
disodium;butanedioate;dihexyl butanedioate
CID 175362616
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
disodium;undecanedioate
CID 15107599
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
bis(6-sulfanylhexyl) hexanedioate
CID 20732695

Frequently Asked Questions

What is the IUPAC name of disodium;21-(3-oxidopropanoyloxy)henicosanoate?
The IUPAC name of disodium;21-(3-oxidopropanoyloxy)henicosanoate (CID 175797482) is disodium;21-(3-oxidopropanoyloxy)henicosanoate.
What is the SMILES notation for disodium;21-(3-oxidopropanoyloxy)henicosanoate?
The canonical SMILES for disodium;21-(3-oxidopropanoyloxy)henicosanoate is O=C([O-])CCCCCCCCCCCCCCCCCCCCOC(=O)CC[O-].[Na+].[Na+].
What is the InChIKey of disodium;21-(3-oxidopropanoyloxy)henicosanoate?
The InChIKey is UIVPCKQDWQGHLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H45O5.2Na/c25-21-20-24(28)29-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-23(26)27;;/h1-22H2,(H,26,27);;/q-1;2*+1/p-1.
What are the key properties of disodium;21-(3-oxidopropanoyloxy)henicosanoate?
disodium;21-(3-oxidopropanoyloxy)henicosanoate has a molecular weight of 458.59 g/mol, XLogP of -1.55, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;21-(3-oxidopropanoyloxy)henicosanoate is sourced from PubChem (CID 175797482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).