1,1,2-tributoxyoctyl dihydrogen phosphate

C20H43O7P — CID 87576353

IUPAC1,1,2-tributoxyoctyl dihydrogen phosphate
SMILESCCCCCCC(OCCCC)C(OCCCC)(OCCCC)OP(=O)(O)O
InChIInChI=1S/C20H43O7P/c1-5-9-13-14-15-19(24-16-10-6-2)20(25-17-11-7-3,26-18-12-8-4)27-28(21,22)23/h19H,5-18H2,1-4H3,(H2,21,22,23)
InChIKeyYLIUPYABNHQURO-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.54
Rot. Bonds20

About 1,1,2-tributoxyoctyl dihydrogen phosphate

1,1,2-tributoxyoctyl dihydrogen phosphate (PubChem CID 87576353) has the molecular formula C20H43O7P and a molecular weight of 426.53 g/mol. Its IUPAC name is 1,1,2-tributoxyoctyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,2-tributoxyoctyl dihydrogen phosphate
PubChem CID87576353
Molecular FormulaC20H43O7P
Molecular Weight426.53 g/mol
Exact Mass426.27
IUPAC Name1,1,2-tributoxyoctyl dihydrogen phosphate
SMILESCCCCCCC(OCCCC)C(OCCCC)(OCCCC)OP(=O)(O)O
InChIInChI=1S/C20H43O7P/c1-5-9-13-14-15-19(24-16-10-6-2)20(25-17-11-7-3,26-18-12-8-4)27-28(21,22)23/h19H,5-18H2,1-4H3,(H2,21,22,23)
InChIKeyYLIUPYABNHQURO-UHFFFAOYSA-N
XLogP5.54
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tris(1,1,2-tributoxyoctyl) phosphate
CID 87576352
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87402507
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922
1,1-di(undecoxy)propyl dihydrogen phosphate
CID 18935116
1,1,1,2-tetrakis(3,3,3-trifluoropropoxy)decane
CID 150127920
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tributoxyoctyl dihydrogen phosphate?
The IUPAC name of 1,1,2-tributoxyoctyl dihydrogen phosphate (CID 87576353) is 1,1,2-tributoxyoctyl dihydrogen phosphate.
What is the SMILES notation for 1,1,2-tributoxyoctyl dihydrogen phosphate?
The canonical SMILES for 1,1,2-tributoxyoctyl dihydrogen phosphate is CCCCCCC(OCCCC)C(OCCCC)(OCCCC)OP(=O)(O)O.
What is the InChIKey of 1,1,2-tributoxyoctyl dihydrogen phosphate?
The InChIKey is YLIUPYABNHQURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O7P/c1-5-9-13-14-15-19(24-16-10-6-2)20(25-17-11-7-3,26-18-12-8-4)27-28(21,22)23/h19H,5-18H2,1-4H3,(H2,21,22,23).
What are the key properties of 1,1,2-tributoxyoctyl dihydrogen phosphate?
1,1,2-tributoxyoctyl dihydrogen phosphate has a molecular weight of 426.53 g/mol, XLogP of 5.54, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tributoxyoctyl dihydrogen phosphate is sourced from PubChem (CID 87576353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).