1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate

C15H31O7P — CID 142711203

IUPAC1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate
SMILESCCCCOP(=O)(OCCCC)OC(CCC)OC(=O)C(C)O
InChIInChI=1S/C15H31O7P/c1-5-8-11-19-23(18,20-12-9-6-2)22-14(10-7-3)21-15(17)13(4)16/h13-14,16H,5-12H2,1-4H3
InChIKeyAEYRCGHAGHDUCJ-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.79
Rot. Bonds14

About 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate

1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate (PubChem CID 142711203) has the molecular formula C15H31O7P and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate.

Molecular Properties

Compound Name1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate
PubChem CID142711203
Molecular FormulaC15H31O7P
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC Name1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate
SMILESCCCCOP(=O)(OCCCC)OC(CCC)OC(=O)C(C)O
InChIInChI=1S/C15H31O7P/c1-5-8-11-19-23(18,20-12-9-6-2)22-14(10-7-3)21-15(17)13(4)16/h13-14,16H,5-12H2,1-4H3
InChIKeyAEYRCGHAGHDUCJ-UHFFFAOYSA-N
XLogP3.79
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-dibutoxyphosphoryloxybutyl prop-2-enoate
CID 141297832
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
butyl diheptan-2-yl phosphate
CID 22497679
dibutyl 1-oxopropan-2-yl phosphate
CID 173346791
propane-1,2,3-triol;tributyl phosphate
CID 162064877
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
decan-2-yl 2-hydroxypropanoate
CID 118918104
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
2-[ethoxy-[2-[ethoxy-[2-(2-hydroxypropanoyloxy)ethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-hydroxypropanoate
CID 118098442
1-aminooctadecyl bis(4-methylpentyl) phosphate
CID 90201142

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate?
The IUPAC name of 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate (CID 142711203) is 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate.
What is the SMILES notation for 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate?
The canonical SMILES for 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate is CCCCOP(=O)(OCCCC)OC(CCC)OC(=O)C(C)O.
What is the InChIKey of 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate?
The InChIKey is AEYRCGHAGHDUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O7P/c1-5-8-11-19-23(18,20-12-9-6-2)22-14(10-7-3)21-15(17)13(4)16/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate?
1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate has a molecular weight of 354.38 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate is sourced from PubChem (CID 142711203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).