benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate

C19H33O6P — CID 129410197

IUPACbenzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
SMILESCCCCOC[C@@H](CO[P@@](=O)(OC)OCc1ccccc1)OCCCC
InChIInChI=1S/C19H33O6P/c1-4-6-13-22-16-19(23-14-7-5-2)17-25-26(20,21-3)24-15-18-11-9-8-10-12-18/h8-12,19H,4-7,13-17H2,1-3H3/t19-,26-/m0/s1
InChIKeyCPMMGZUMKLFSCI-SIBVEZHUSA-N
MW388.44 g/mol
LogP4.98
Rot. Bonds16

About benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate

benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate (PubChem CID 129410197) has the molecular formula C19H33O6P and a molecular weight of 388.44 g/mol. Its IUPAC name is benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate.

Molecular Properties

Compound Namebenzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
PubChem CID129410197
Molecular FormulaC19H33O6P
Molecular Weight388.44 g/mol
Exact Mass388.20
IUPAC Namebenzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
SMILESCCCCOC[C@@H](CO[P@@](=O)(OC)OCc1ccccc1)OCCCC
InChIInChI=1S/C19H33O6P/c1-4-6-13-22-16-19(23-14-7-5-2)17-25-26(20,21-3)24-15-18-11-9-8-10-12-18/h8-12,19H,4-7,13-17H2,1-3H3/t19-,26-/m0/s1
InChIKeyCPMMGZUMKLFSCI-SIBVEZHUSA-N
XLogP4.98
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.98
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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Related Compounds

benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-2-(2-methoxyethoxy)propyl] phosphate
CID 88543969
benzyl hexadecyl methyl phosphate
CID 57042032
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
benzyl ethyl methyl phosphate
CID 152677778
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate
CID 10348190
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630

Frequently Asked Questions

What is the IUPAC name of benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate?
The IUPAC name of benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate (CID 129410197) is benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate.
What is the SMILES notation for benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate?
The canonical SMILES for benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate is CCCCOC[C@@H](CO[P@@](=O)(OC)OCc1ccccc1)OCCCC.
What is the InChIKey of benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate?
The InChIKey is CPMMGZUMKLFSCI-SIBVEZHUSA-N. The full InChI is InChI=1S/C19H33O6P/c1-4-6-13-22-16-19(23-14-7-5-2)17-25-26(20,21-3)24-15-18-11-9-8-10-12-18/h8-12,19H,4-7,13-17H2,1-3H3/t19-,26-/m0/s1.
What are the key properties of benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate?
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate has a molecular weight of 388.44 g/mol, XLogP of 4.98, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate is sourced from PubChem (CID 129410197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).