bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate

C18H37O10P — CID 165361341

IUPACbis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate
SMILESCCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(=O)COO
InChIInChI=1S/C18H37O10P/c1-3-5-8-22-11-14-26-29(21,27-15-12-23-9-6-4-2)28-16-13-24-10-7-18(19)17-25-20/h20H,3-17H2,1-2H3
InChIKeyJLAZYRQDNXGBQP-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.24
Rot. Bonds23

About bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate

bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate (PubChem CID 165361341) has the molecular formula C18H37O10P and a molecular weight of 444.46 g/mol. Its IUPAC name is bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate
PubChem CID165361341
Molecular FormulaC18H37O10P
Molecular Weight444.46 g/mol
Exact Mass444.21
IUPAC Namebis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate
SMILESCCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(=O)COO
InChIInChI=1S/C18H37O10P/c1-3-5-8-22-11-14-26-29(21,27-15-12-23-9-6-4-2)28-16-13-24-10-7-18(19)17-25-20/h20H,3-17H2,1-2H3
InChIKeyJLAZYRQDNXGBQP-UHFFFAOYSA-N
XLogP3.24
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris(2-butoxyethyl) phosphate
CID 6540
bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate
CID 165361343
1,4-dioctoxybutan-2-one
CID 71375550
1-butoxybutane;propan-2-one
CID 18424800
1-(2-methoxyethoxy)heptan-3-one
CID 102927335
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
bis(2-butoxyethyl) phosphate
CID 139596269
tris(3-pentadecoxypropyl) phosphate
CID 126525532

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate?
The IUPAC name of bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate (CID 165361341) is bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate.
What is the SMILES notation for bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate?
The canonical SMILES for bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate is CCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(=O)COO.
What is the InChIKey of bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate?
The InChIKey is JLAZYRQDNXGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O10P/c1-3-5-8-22-11-14-26-29(21,27-15-12-23-9-6-4-2)28-16-13-24-10-7-18(19)17-25-20/h20H,3-17H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate?
bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate has a molecular weight of 444.46 g/mol, XLogP of 3.24, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate is sourced from PubChem (CID 165361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).