2,2-dibutoxyethyl phosphono hydrogen phosphate

C10H24O9P2 — CID 88674983

IUPAC2,2-dibutoxyethyl phosphono hydrogen phosphate
SMILESCCCCOC(COP(=O)(O)OP(=O)(O)O)OCCCC
InChIInChI=1S/C10H24O9P2/c1-3-5-7-16-10(17-8-6-4-2)9-18-21(14,15)19-20(11,12)13/h10H,3-9H2,1-2H3,(H,14,15)(H2,11,12,13)
InChIKeyIIVIDFARCGIHEI-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.17
Rot. Bonds13

About 2,2-dibutoxyethyl phosphono hydrogen phosphate

2,2-dibutoxyethyl phosphono hydrogen phosphate (PubChem CID 88674983) has the molecular formula C10H24O9P2 and a molecular weight of 350.24 g/mol. Its IUPAC name is 2,2-dibutoxyethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2,2-dibutoxyethyl phosphono hydrogen phosphate
PubChem CID88674983
Molecular FormulaC10H24O9P2
Molecular Weight350.24 g/mol
Exact Mass350.09
IUPAC Name2,2-dibutoxyethyl phosphono hydrogen phosphate
SMILESCCCCOC(COP(=O)(O)OP(=O)(O)O)OCCCC
InChIInChI=1S/C10H24O9P2/c1-3-5-7-16-10(17-8-6-4-2)9-18-21(14,15)19-20(11,12)13/h10H,3-9H2,1-2H3,(H,14,15)(H2,11,12,13)
InChIKeyIIVIDFARCGIHEI-UHFFFAOYSA-N
XLogP2.17
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 2,2-dibutoxyethyl phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl phosphono hydrogen phosphate
CID 22278195
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
dibutyl hydrogen phosphate
CID 158586372
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
2-(1,2-dibutoxyethoxy)ethanol
CID 57055160
[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
azane;butyl dihydrogen phosphate
CID 173333807
decane;phosphono dihydrogen phosphate
CID 157375636

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutoxyethyl phosphono hydrogen phosphate?
The IUPAC name of 2,2-dibutoxyethyl phosphono hydrogen phosphate (CID 88674983) is 2,2-dibutoxyethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2,2-dibutoxyethyl phosphono hydrogen phosphate?
The canonical SMILES for 2,2-dibutoxyethyl phosphono hydrogen phosphate is CCCCOC(COP(=O)(O)OP(=O)(O)O)OCCCC.
What is the InChIKey of 2,2-dibutoxyethyl phosphono hydrogen phosphate?
The InChIKey is IIVIDFARCGIHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24O9P2/c1-3-5-7-16-10(17-8-6-4-2)9-18-21(14,15)19-20(11,12)13/h10H,3-9H2,1-2H3,(H,14,15)(H2,11,12,13).
What are the key properties of 2,2-dibutoxyethyl phosphono hydrogen phosphate?
2,2-dibutoxyethyl phosphono hydrogen phosphate has a molecular weight of 350.24 g/mol, XLogP of 2.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutoxyethyl phosphono hydrogen phosphate is sourced from PubChem (CID 88674983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).