dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate

C22H46O8P2 — CID 175982023

IUPACdibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate
SMILESCCCCOP(=O)(OC=CCCCCOP(=O)(OCCCC)OCCCC)OCCCC
InChIInChI=1S/C22H46O8P2/c1-5-9-17-25-31(23,26-18-10-6-2)29-21-15-13-14-16-22-30-32(24,27-19-11-7-3)28-20-12-8-4/h15,21H,5-14,16-20,22H2,1-4H3
InChIKeyYIZXFBCFAAPWAP-UHFFFAOYSA-N
MW500.55 g/mol
LogP8.19
Rot. Bonds24

About dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate

dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate (PubChem CID 175982023) has the molecular formula C22H46O8P2 and a molecular weight of 500.55 g/mol. Its IUPAC name is dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate.

Molecular Properties

Compound Namedibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate
PubChem CID175982023
Molecular FormulaC22H46O8P2
Molecular Weight500.55 g/mol
Exact Mass500.27
IUPAC Namedibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate
SMILESCCCCOP(=O)(OC=CCCCCOP(=O)(OCCCC)OCCCC)OCCCC
InChIInChI=1S/C22H46O8P2/c1-5-9-17-25-31(23,26-18-10-6-2)29-21-15-13-14-16-22-30-32(24,27-19-11-7-3)28-20-12-8-4/h15,21H,5-14,16-20,22H2,1-4H3
InChIKeyYIZXFBCFAAPWAP-UHFFFAOYSA-N
XLogP8.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate?
The IUPAC name of dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate (CID 175982023) is dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate.
What is the SMILES notation for dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate?
The canonical SMILES for dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate is CCCCOP(=O)(OC=CCCCCOP(=O)(OCCCC)OCCCC)OCCCC.
What is the InChIKey of dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate?
The InChIKey is YIZXFBCFAAPWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O8P2/c1-5-9-17-25-31(23,26-18-10-6-2)29-21-15-13-14-16-22-30-32(24,27-19-11-7-3)28-20-12-8-4/h15,21H,5-14,16-20,22H2,1-4H3.
What are the key properties of dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate?
dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate has a molecular weight of 500.55 g/mol, XLogP of 8.19, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 6-dibutoxyphosphoryloxyhex-1-enyl phosphate is sourced from PubChem (CID 175982023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).