3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate

C25H49O7P — CID 173402581

IUPAC3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H49O7P/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)
InChIKeyIHPOMQKWGRRGPR-UHFFFAOYSA-N
MW492.63 g/mol
LogP7.78
Rot. Bonds24

About 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate

3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate (PubChem CID 173402581) has the molecular formula C25H49O7P and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate.

Molecular Properties

Compound Name3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate
PubChem CID173402581
Molecular FormulaC25H49O7P
Molecular Weight492.63 g/mol
Exact Mass492.32
IUPAC Name3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H49O7P/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)
InChIKeyIHPOMQKWGRRGPR-UHFFFAOYSA-N
XLogP7.78
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

octadecyl 2-hydroxybut-2-enoate
CID 141498457
sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate
CID 173402580
acetic acid;dioctyl hydrogen phosphate
CID 175176967
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate?
The IUPAC name of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate (CID 173402581) is 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate.
What is the SMILES notation for 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate?
The canonical SMILES for 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate is CC=C(O)C(=O)OCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate?
The InChIKey is IHPOMQKWGRRGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49O7P/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).
What are the key properties of 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate?
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate has a molecular weight of 492.63 g/mol, XLogP of 7.78, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate is sourced from PubChem (CID 173402581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).