2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane

C12H29NO6P2 — CID 4054615

IUPAC2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane
SMILESCCOP(=O)(NP(=O)(OC(C)CC)OC(C)CC)OCC
InChIInChI=1S/C12H29NO6P2/c1-7-11(5)18-21(15,19-12(6)8-2)13-20(14,16-9-3)17-10-4/h11-12H,7-10H2,1-6H3,(H,13,14,15)
InChIKeyHYVXSTDXXJUDOX-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.50
Rot. Bonds12

About 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane

2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane (PubChem CID 4054615) has the molecular formula C12H29NO6P2 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane.

Molecular Properties

Compound Name2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane
PubChem CID4054615
Molecular FormulaC12H29NO6P2
Molecular Weight345.31 g/mol
Exact Mass345.15
IUPAC Name2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane
SMILESCCOP(=O)(NP(=O)(OC(C)CC)OC(C)CC)OCC
InChIInChI=1S/C12H29NO6P2/c1-7-11(5)18-21(15,19-12(6)8-2)13-20(14,16-9-3)17-10-4/h11-12H,7-10H2,1-6H3,(H,13,14,15)
InChIKeyHYVXSTDXXJUDOX-UHFFFAOYSA-N
XLogP4.50
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tributan-2-yl phosphate
CID 11482502
(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
CID 119083769
(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
CID 129405221
[(diethoxyphosphinothioylamino)-ethoxyphosphoryl]oxyethane
CID 86748481
dipotassium;butan-2-yl phosphate
CID 21353345
butan-2-yl dipropan-2-yl phosphate
CID 71379379
butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid
CID 75530029
2-[chloro(ethyl)phosphoryl]oxybutane
CID 170850887
butan-2-yloxy(tert-butyl)phosphinic acid
CID 118610091
acetyl(butan-2-yloxy)phosphinic acid
CID 87198875
2-diethoxyphosphorylbutane
CID 2733649
ethyl 3-methylbutan-2-yl hydrogen phosphate
CID 139213198

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane?
The IUPAC name of 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane (CID 4054615) is 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane.
What is the SMILES notation for 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane?
The canonical SMILES for 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane is CCOP(=O)(NP(=O)(OC(C)CC)OC(C)CC)OCC.
What is the InChIKey of 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane?
The InChIKey is HYVXSTDXXJUDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29NO6P2/c1-7-11(5)18-21(15,19-12(6)8-2)13-20(14,16-9-3)17-10-4/h11-12H,7-10H2,1-6H3,(H,13,14,15).
What are the key properties of 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane?
2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane has a molecular weight of 345.31 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane is sourced from PubChem (CID 4054615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).