bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate

C12H30O9P+ — CID 175254643

IUPACbis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate
SMILESCCC(=O)OC.CCCC(O)O.CCCC(O)O.O=[P+](O)O
InChIInChI=1S/C4H8O2.2C4H10O2.HO3P/c1-3-4(5)6-2;2*1-2-3-4(5)6;1-4(2)3/h3H2,1-2H3;2*4-6H,2-3H2,1H3;(H-,1,2,3)/p+1
InChIKeyGGMMSRPLKPHSDA-UHFFFAOYSA-O
MW349.34 g/mol
LogP0.39
Rot. Bonds5

About bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate

bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate (PubChem CID 175254643) has the molecular formula C12H30O9P+ and a molecular weight of 349.34 g/mol. Its IUPAC name is bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate.

Molecular Properties

Compound Namebis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate
PubChem CID175254643
Molecular FormulaC12H30O9P+
Molecular Weight349.34 g/mol
Exact Mass349.16
IUPAC Namebis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate
SMILESCCC(=O)OC.CCCC(O)O.CCCC(O)O.O=[P+](O)O
InChIInChI=1S/C4H8O2.2C4H10O2.HO3P/c1-3-4(5)6-2;2*1-2-3-4(5)6;1-4(2)3/h3H2,1-2H3;2*4-6H,2-3H2,1H3;(H-,1,2,3)/p+1
InChIKeyGGMMSRPLKPHSDA-UHFFFAOYSA-O
XLogP0.39
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate 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

CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
butane-1,1-diol;carbonic acid
CID 88634618
CID 45052167
CID 45052167
lithium;hydride;methyl propanoate
CID 174158387
ethane-1,2-diol;methyl propanoate;phosphenous acid
CID 175114705
bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;oxotin
CID 175410549
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane;butane-1,1-diol
CID 87427051

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate?
The IUPAC name of bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate (CID 175254643) is bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate.
What is the SMILES notation for bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate?
The canonical SMILES for bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate is CCC(=O)OC.CCCC(O)O.CCCC(O)O.O=[P+](O)O.
What is the InChIKey of bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate?
The InChIKey is GGMMSRPLKPHSDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8O2.2C4H10O2.HO3P/c1-3-4(5)6-2;2*1-2-3-4(5)6;1-4(2)3/h3H2,1-2H3;2*4-6H,2-3H2,1H3;(H-,1,2,3)/p+1.
What are the key properties of bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate?
bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate has a molecular weight of 349.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,1-diol);dihydroxy(oxo)phosphanium;methyl propanoate is sourced from PubChem (CID 175254643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).