8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate

C22H35O8P — CID 139925150

IUPAC8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
SMILESC#CC(=O)OCCCCCCCCOP(=O)(O)OCCCCCCCCOC(=O)C#C
InChIInChI=1S/C22H35O8P/c1-3-21(23)27-17-13-9-5-7-11-15-19-29-31(25,26)30-20-16-12-8-6-10-14-18-28-22(24)4-2/h1-2H,5-20H2,(H,25,26)
InChIKeyHUSGLKFBIZAYAJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.15
Rot. Bonds20

About 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate

8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate (PubChem CID 139925150) has the molecular formula C22H35O8P and a molecular weight of 458.49 g/mol. Its IUPAC name is 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate.

Molecular Properties

Compound Name8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
PubChem CID139925150
Molecular FormulaC22H35O8P
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
SMILESC#CC(=O)OCCCCCCCCOP(=O)(O)OCCCCCCCCOC(=O)C#C
InChIInChI=1S/C22H35O8P/c1-3-21(23)27-17-13-9-5-7-11-15-19-29-31(25,26)30-20-16-12-8-6-10-14-18-28-22(24)4-2/h1-2H,5-20H2,(H,25,26)
InChIKeyHUSGLKFBIZAYAJ-UHFFFAOYSA-N
XLogP4.15
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate?
The IUPAC name of 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate (CID 139925150) is 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate.
What is the SMILES notation for 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate?
The canonical SMILES for 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate is C#CC(=O)OCCCCCCCCOP(=O)(O)OCCCCCCCCOC(=O)C#C.
What is the InChIKey of 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate?
The InChIKey is HUSGLKFBIZAYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35O8P/c1-3-21(23)27-17-13-9-5-7-11-15-19-29-31(25,26)30-20-16-12-8-6-10-14-18-28-22(24)4-2/h1-2H,5-20H2,(H,25,26).
What are the key properties of 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate?
8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate has a molecular weight of 458.49 g/mol, XLogP of 4.15, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate is sourced from PubChem (CID 139925150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).