tris(2-methoxy-1-propoxybutan-2-yl) phosphate

C24H51O10P — CID 87328429

IUPACtris(2-methoxy-1-propoxybutan-2-yl) phosphate
SMILESCCCOCC(CC)(OC)OP(=O)(OC(CC)(COCCC)OC)OC(CC)(COCCC)OC
InChIInChI=1S/C24H51O10P/c1-10-16-29-19-22(13-4,26-7)32-35(25,33-23(14-5,27-8)20-30-17-11-2)34-24(15-6,28-9)21-31-18-12-3/h10-21H2,1-9H3
InChIKeyYHWWKRBBEIQDLI-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.68
Rot. Bonds24

About tris(2-methoxy-1-propoxybutan-2-yl) phosphate

tris(2-methoxy-1-propoxybutan-2-yl) phosphate (PubChem CID 87328429) has the molecular formula C24H51O10P and a molecular weight of 530.64 g/mol. Its IUPAC name is tris(2-methoxy-1-propoxybutan-2-yl) phosphate.

Molecular Properties

Compound Nametris(2-methoxy-1-propoxybutan-2-yl) phosphate
PubChem CID87328429
Molecular FormulaC24H51O10P
Molecular Weight530.64 g/mol
Exact Mass530.32
IUPAC Nametris(2-methoxy-1-propoxybutan-2-yl) phosphate
SMILESCCCOCC(CC)(OC)OP(=O)(OC(CC)(COCCC)OC)OC(CC)(COCCC)OC
InChIInChI=1S/C24H51O10P/c1-10-16-29-19-22(13-4,26-7)32-35(25,33-23(14-5,27-8)20-30-17-11-2)34-24(15-6,28-9)21-31-18-12-3/h10-21H2,1-9H3
InChIKeyYHWWKRBBEIQDLI-UHFFFAOYSA-N
XLogP5.68
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-1-propoxypropane
CID 56997351
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
1-methoxy-2-(2-methoxyethoxy)ethane;1-propoxypropane
CID 160614249
2,2-dibromo-1-propoxypropane
CID 87234864
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
dimethyl 3-methylpent-1-yn-3-yl phosphate
CID 139925521
3-ethylpentan-3-yl dimethyl phosphate
CID 57180784
3-(propoxymethyl)pentan-3-ol
CID 79567363
3-propoxypropyl dihydrogen phosphate
CID 87328262
ethane;propane;1-propoxypropane
CID 143757970
3-[2-amino-2-(3-oxopropoxymethyl)-3-propoxypropoxy]propanal
CID 88956294
2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
CID 140877788

Frequently Asked Questions

What is the IUPAC name of tris(2-methoxy-1-propoxybutan-2-yl) phosphate?
The IUPAC name of tris(2-methoxy-1-propoxybutan-2-yl) phosphate (CID 87328429) is tris(2-methoxy-1-propoxybutan-2-yl) phosphate.
What is the SMILES notation for tris(2-methoxy-1-propoxybutan-2-yl) phosphate?
The canonical SMILES for tris(2-methoxy-1-propoxybutan-2-yl) phosphate is CCCOCC(CC)(OC)OP(=O)(OC(CC)(COCCC)OC)OC(CC)(COCCC)OC.
What is the InChIKey of tris(2-methoxy-1-propoxybutan-2-yl) phosphate?
The InChIKey is YHWWKRBBEIQDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O10P/c1-10-16-29-19-22(13-4,26-7)32-35(25,33-23(14-5,27-8)20-30-17-11-2)34-24(15-6,28-9)21-31-18-12-3/h10-21H2,1-9H3.
What are the key properties of tris(2-methoxy-1-propoxybutan-2-yl) phosphate?
tris(2-methoxy-1-propoxybutan-2-yl) phosphate has a molecular weight of 530.64 g/mol, XLogP of 5.68, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methoxy-1-propoxybutan-2-yl) phosphate is sourced from PubChem (CID 87328429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).