1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane

C16H34O6P2 — CID 23044704

IUPAC1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane
SMILESC=C(P(=O)(OCC)OCCCC)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C16H34O6P2/c1-6-10-13-20-23(17,19-9-4)16(5)24(18,21-14-11-7-2)22-15-12-8-3/h5-15H2,1-4H3
InChIKeyQKNVOARSKQINOG-UHFFFAOYSA-N
MW384.39 g/mol
LogP6.33
Rot. Bonds16

About 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane

1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane (PubChem CID 23044704) has the molecular formula C16H34O6P2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane
PubChem CID23044704
Molecular FormulaC16H34O6P2
Molecular Weight384.39 g/mol
Exact Mass384.18
IUPAC Name1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane
SMILESC=C(P(=O)(OCC)OCCCC)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C16H34O6P2/c1-6-10-13-20-23(17,19-9-4)16(5)24(18,21-14-11-7-2)22-15-12-8-3/h5-15H2,1-4H3
InChIKeyQKNVOARSKQINOG-UHFFFAOYSA-N
XLogP6.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane?
The IUPAC name of 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane (CID 23044704) is 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane.
What is the SMILES notation for 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane?
The canonical SMILES for 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane is C=C(P(=O)(OCC)OCCCC)P(=O)(OCCCC)OCCCC.
What is the InChIKey of 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane?
The InChIKey is QKNVOARSKQINOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6P2/c1-6-10-13-20-23(17,19-9-4)16(5)24(18,21-14-11-7-2)22-15-12-8-3/h5-15H2,1-4H3.
What are the key properties of 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane?
1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane has a molecular weight of 384.39 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-dibutoxyphosphorylethenyl(ethoxy)phosphoryl]oxybutane is sourced from PubChem (CID 23044704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).