1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane

C14H32O6P2 — CID 23044732

IUPAC1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OC
InChIInChI=1S/C14H32O6P2/c1-5-8-11-18-21(15,17-4)14-22(16,19-12-9-6-2)20-13-10-7-3/h5-14H2,1-4H3
InChIKeyRXXQNHDNMXABEG-UHFFFAOYSA-N
MW358.35 g/mol
LogP5.43
Rot. Bonds15

About 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane

1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane (PubChem CID 23044732) has the molecular formula C14H32O6P2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane
PubChem CID23044732
Molecular FormulaC14H32O6P2
Molecular Weight358.35 g/mol
Exact Mass358.17
IUPAC Name1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OC
InChIInChI=1S/C14H32O6P2/c1-5-8-11-18-21(15,17-4)14-22(16,19-12-9-6-2)20-13-10-7-3/h5-14H2,1-4H3
InChIKeyRXXQNHDNMXABEG-UHFFFAOYSA-N
XLogP5.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibutoxyphosphorylmethylphosphonic acid
CID 57169344
1-[decyl(methoxy)phosphoryl]oxydecane
CID 174626328
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
1-dibutoxyphosphoryloctacosane
CID 141204672
1-[methoxy(propyl)phosphoryl]oxypropane
CID 587089
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
tributyl phosphate;trihydrochloride
CID 173157313
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600

Frequently Asked Questions

What is the IUPAC name of 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane?
The IUPAC name of 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane (CID 23044732) is 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane.
What is the SMILES notation for 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane?
The canonical SMILES for 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane is CCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OC.
What is the InChIKey of 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane?
The InChIKey is RXXQNHDNMXABEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32O6P2/c1-5-8-11-18-21(15,17-4)14-22(16,19-12-9-6-2)20-13-10-7-3/h5-14H2,1-4H3.
What are the key properties of 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane?
1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane has a molecular weight of 358.35 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane is sourced from PubChem (CID 23044732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).