di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate

C20H44O7P2 — CID 22497722

IUPACdi(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate
SMILESCCC(CC)OP(=O)(OC(CC)CC)OP(=O)(OC(CC)CC)OC(CC)CC
InChIInChI=1S/C20H44O7P2/c1-9-17(10-2)23-28(21,24-18(11-3)12-4)27-29(22,25-19(13-5)14-6)26-20(15-7)16-8/h17-20H,9-16H2,1-8H3
InChIKeyGGPCXEVZDQTTEF-UHFFFAOYSA-N
MW458.51 g/mol
LogP8.04
Rot. Bonds18

About di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate

di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate (PubChem CID 22497722) has the molecular formula C20H44O7P2 and a molecular weight of 458.51 g/mol. Its IUPAC name is di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate.

Molecular Properties

Compound Namedi(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate
PubChem CID22497722
Molecular FormulaC20H44O7P2
Molecular Weight458.51 g/mol
Exact Mass458.26
IUPAC Namedi(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate
SMILESCCC(CC)OP(=O)(OC(CC)CC)OP(=O)(OC(CC)CC)OC(CC)CC
InChIInChI=1S/C20H44O7P2/c1-9-17(10-2)23-28(21,24-18(11-3)12-4)27-29(22,25-19(13-5)14-6)26-20(15-7)16-8/h17-20H,9-16H2,1-8H3
InChIKeyGGPCXEVZDQTTEF-UHFFFAOYSA-N
XLogP8.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 58.04
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

trihexan-3-yl phosphate
CID 22497582
trioctan-3-yl phosphate
CID 22497520
pentan-3-yl propyl hydrogen phosphate
CID 151314588
tributan-2-yl phosphate
CID 11482502
3-[amino(pentan-3-yloxy)phosphoryl]oxy-4-ethyl-3-methylhexane
CID 166704152
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
triheptatriacontan-19-yl phosphate
CID 87670645
bis(hept-5-yn-3-yl) hydrogen phosphate
CID 169041576
butan-2-yl dipropan-2-yl phosphate
CID 71379379
2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
CID 134318658
1,2-bis[di(propan-2-yl)phosphoryloxy]butane
CID 23081866
3-di(hexan-3-yl)phosphoryloxyhexane
CID 175211206

Frequently Asked Questions

What is the IUPAC name of di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate?
The IUPAC name of di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate (CID 22497722) is di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate.
What is the SMILES notation for di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate?
The canonical SMILES for di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate is CCC(CC)OP(=O)(OC(CC)CC)OP(=O)(OC(CC)CC)OC(CC)CC.
What is the InChIKey of di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate?
The InChIKey is GGPCXEVZDQTTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O7P2/c1-9-17(10-2)23-28(21,24-18(11-3)12-4)27-29(22,25-19(13-5)14-6)26-20(15-7)16-8/h17-20H,9-16H2,1-8H3.
What are the key properties of di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate?
di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate has a molecular weight of 458.51 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate is sourced from PubChem (CID 22497722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).