di(butanoyloxy)phosphoryl butanoate

C12H21O7P — CID 23615252

IUPACdi(butanoyloxy)phosphoryl butanoate
SMILESCCCC(=O)OP(=O)(OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C12H21O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h4-9H2,1-3H3
InChIKeySDPAWCIKJKIBPH-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.12
Rot. Bonds9

About di(butanoyloxy)phosphoryl butanoate

di(butanoyloxy)phosphoryl butanoate (PubChem CID 23615252) has the molecular formula C12H21O7P and a molecular weight of 308.27 g/mol. Its IUPAC name is di(butanoyloxy)phosphoryl butanoate.

Molecular Properties

Compound Namedi(butanoyloxy)phosphoryl butanoate
PubChem CID23615252
Molecular FormulaC12H21O7P
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Namedi(butanoyloxy)phosphoryl butanoate
SMILESCCCC(=O)OP(=O)(OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C12H21O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h4-9H2,1-3H3
InChIKeySDPAWCIKJKIBPH-UHFFFAOYSA-N
XLogP3.12
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphono butanoate
CID 266
di(octanoyloxy)phosphoryl octanoate
CID 57032543
butanoyloxy(methyl)phosphinic acid
CID 174651436
diethylphosphoryl butanoate
CID 19107766
phosphono butanoate;phosphoric acid
CID 175184207
di(propanoyloxy)phosphoryl propanoate
CID 23615441
[2-hydroxyethyl(methyl)phosphoryl] butanoate
CID 174856691
disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
CID 10252021
dibutanoyl butanedioate
CID 88643975
pentanoyl phosphate
CID 149253052
chromium;methyl butanoate
CID 174781983
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of di(butanoyloxy)phosphoryl butanoate?
The IUPAC name of di(butanoyloxy)phosphoryl butanoate (CID 23615252) is di(butanoyloxy)phosphoryl butanoate.
What is the SMILES notation for di(butanoyloxy)phosphoryl butanoate?
The canonical SMILES for di(butanoyloxy)phosphoryl butanoate is CCCC(=O)OP(=O)(OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of di(butanoyloxy)phosphoryl butanoate?
The InChIKey is SDPAWCIKJKIBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h4-9H2,1-3H3.
What are the key properties of di(butanoyloxy)phosphoryl butanoate?
di(butanoyloxy)phosphoryl butanoate has a molecular weight of 308.27 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for di(butanoyloxy)phosphoryl butanoate is sourced from PubChem (CID 23615252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).