sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate

C25H48NaO7P — CID 173402580

IUPACsodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate
SMILESCC=C(O)C(=O)OCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C25H49O7P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-33(28,29)32-23-20-21-30-25(27)24(26)4-2;/h4,26H,3,5-23H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyVWJQLKWMSFISME-UHFFFAOYSA-M
MW514.62 g/mol
LogP4.15
Rot. Bonds24

About sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate

sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate (PubChem CID 173402580) has the molecular formula C25H48NaO7P and a molecular weight of 514.62 g/mol. Its IUPAC name is sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate.

Molecular Properties

Compound Namesodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate
PubChem CID173402580
Molecular FormulaC25H48NaO7P
Molecular Weight514.62 g/mol
Exact Mass514.30
IUPAC Namesodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate
SMILESCC=C(O)C(=O)OCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C25H49O7P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-33(28,29)32-23-20-21-30-25(27)24(26)4-2;/h4,26H,3,5-23H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyVWJQLKWMSFISME-UHFFFAOYSA-M
XLogP4.15
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate
CID 173402581
octadecyl 2-hydroxybut-2-enoate
CID 141498457
disodium bis(dioctadecyl phosphate)
CID 172826116
sodium butyl decyl phosphate
CID 174997110
diicosyl phosphate
CID 21219883
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
azanium didecyl phosphate
CID 157179907
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
zinc bis(dinonyl phosphate)
CID 87237924
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate?
The IUPAC name of sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate (CID 173402580) is sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate.
What is the SMILES notation for sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate?
The canonical SMILES for sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate is CC=C(O)C(=O)OCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate?
The InChIKey is VWJQLKWMSFISME-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H49O7P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-33(28,29)32-23-20-21-30-25(27)24(26)4-2;/h4,26H,3,5-23H2,1-2H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate?
sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate has a molecular weight of 514.62 g/mol, XLogP of 4.15, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate is sourced from PubChem (CID 173402580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).