bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate

C18H33O10P — CID 165361343

IUPACbis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate
SMILESCCCCOCCOP(=O)(OCCOCCCC)OCCOCC(=O)C(=O)C=O
InChIInChI=1S/C18H33O10P/c1-3-5-7-23-9-12-26-29(22,27-13-10-24-8-6-4-2)28-14-11-25-16-18(21)17(20)15-19/h15H,3-14,16H2,1-2H3
InChIKeyIBVXPFDYOBHLFO-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.13
Rot. Bonds22

About bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate

bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate (PubChem CID 165361343) has the molecular formula C18H33O10P and a molecular weight of 440.43 g/mol. Its IUPAC name is bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate
PubChem CID165361343
Molecular FormulaC18H33O10P
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Namebis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate
SMILESCCCCOCCOP(=O)(OCCOCCCC)OCCOCC(=O)C(=O)C=O
InChIInChI=1S/C18H33O10P/c1-3-5-7-23-9-12-26-29(22,27-13-10-24-8-6-4-2)28-14-11-25-16-18(21)17(20)15-19/h15H,3-14,16H2,1-2H3
InChIKeyIBVXPFDYOBHLFO-UHFFFAOYSA-N
XLogP2.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tris(2-butoxyethyl) phosphate
CID 6540
bis(2-butoxyethyl) 2-(4-hydroperoxy-3-oxobutoxy)ethyl phosphate
CID 165361341
bis(2-butoxyethyl) phosphate
CID 139596269
1-butoxybutane;propan-2-one
CID 18424800
1-butoxypentane-2,3-dione
CID 154085717
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
tris(3-pentadecoxypropyl) phosphate
CID 126525532
tris(butoxymethyl) phosphate
CID 22620630

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate?
The IUPAC name of bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate (CID 165361343) is bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate.
What is the SMILES notation for bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate?
The canonical SMILES for bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate is CCCCOCCOP(=O)(OCCOCCCC)OCCOCC(=O)C(=O)C=O.
What is the InChIKey of bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate?
The InChIKey is IBVXPFDYOBHLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O10P/c1-3-5-7-23-9-12-26-29(22,27-13-10-24-8-6-4-2)28-14-11-25-16-18(21)17(20)15-19/h15H,3-14,16H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate?
bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate has a molecular weight of 440.43 g/mol, XLogP of 2.13, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 2-(2,3,4-trioxobutoxy)ethyl phosphate is sourced from PubChem (CID 165361343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).