benzyl 2,3-dioctoxypropyl methyl phosphate

C27H49O6P — CID 10505557

IUPACbenzyl 2,3-dioctoxypropyl methyl phosphate
SMILESCCCCCCCCOCC(COP(=O)(OC)OCc1ccccc1)OCCCCCCCC
InChIInChI=1S/C27H49O6P/c1-4-6-8-10-12-17-21-30-24-27(31-22-18-13-11-9-7-5-2)25-33-34(28,29-3)32-23-26-19-15-14-16-20-26/h14-16,19-20,27H,4-13,17-18,21-25H2,1-3H3
InChIKeyYPGTUDGDOKHMRW-UHFFFAOYSA-N
MW500.66 g/mol
LogP8.10
Rot. Bonds24

About benzyl 2,3-dioctoxypropyl methyl phosphate

benzyl 2,3-dioctoxypropyl methyl phosphate (PubChem CID 10505557) has the molecular formula C27H49O6P and a molecular weight of 500.66 g/mol. Its IUPAC name is benzyl 2,3-dioctoxypropyl methyl phosphate.

Molecular Properties

Compound Namebenzyl 2,3-dioctoxypropyl methyl phosphate
PubChem CID10505557
Molecular FormulaC27H49O6P
Molecular Weight500.66 g/mol
Exact Mass500.33
IUPAC Namebenzyl 2,3-dioctoxypropyl methyl phosphate
SMILESCCCCCCCCOCC(COP(=O)(OC)OCc1ccccc1)OCCCCCCCC
InChIInChI=1S/C27H49O6P/c1-4-6-8-10-12-17-21-30-24-27(31-22-18-13-11-9-7-5-2)25-33-34(28,29-3)32-23-26-19-15-14-16-20-26/h14-16,19-20,27H,4-13,17-18,21-25H2,1-3H3
InChIKeyYPGTUDGDOKHMRW-UHFFFAOYSA-N
XLogP8.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-dioctoxypropyl methyl phosphate?
The IUPAC name of benzyl 2,3-dioctoxypropyl methyl phosphate (CID 10505557) is benzyl 2,3-dioctoxypropyl methyl phosphate.
What is the SMILES notation for benzyl 2,3-dioctoxypropyl methyl phosphate?
The canonical SMILES for benzyl 2,3-dioctoxypropyl methyl phosphate is CCCCCCCCOCC(COP(=O)(OC)OCc1ccccc1)OCCCCCCCC.
What is the InChIKey of benzyl 2,3-dioctoxypropyl methyl phosphate?
The InChIKey is YPGTUDGDOKHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49O6P/c1-4-6-8-10-12-17-21-30-24-27(31-22-18-13-11-9-7-5-2)25-33-34(28,29-3)32-23-26-19-15-14-16-20-26/h14-16,19-20,27H,4-13,17-18,21-25H2,1-3H3.
What are the key properties of benzyl 2,3-dioctoxypropyl methyl phosphate?
benzyl 2,3-dioctoxypropyl methyl phosphate has a molecular weight of 500.66 g/mol, XLogP of 8.10, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-dioctoxypropyl methyl phosphate is sourced from PubChem (CID 10505557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).