bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal

C21H45O5P — CID 90734732

IUPACbis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal
SMILESCCC(C)COP(=O)(OCC(C)CC)OCC(C)CC(C)(C)C.CCC=O
InChIInChI=1S/C18H39O4P.C3H6O/c1-9-15(3)12-20-23(19,21-13-16(4)10-2)22-14-17(5)11-18(6,7)8;1-2-3-4/h15-17H,9-14H2,1-8H3;3H,2H2,1H3
InChIKeyBRIFDPBKEIKVNJ-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.90
Rot. Bonds13

About bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal

bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal (PubChem CID 90734732) has the molecular formula C21H45O5P and a molecular weight of 408.56 g/mol. Its IUPAC name is bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal.

Molecular Properties

Compound Namebis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal
PubChem CID90734732
Molecular FormulaC21H45O5P
Molecular Weight408.56 g/mol
Exact Mass408.30
IUPAC Namebis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal
SMILESCCC(C)COP(=O)(OCC(C)CC)OCC(C)CC(C)(C)C.CCC=O
InChIInChI=1S/C18H39O4P.C3H6O/c1-9-15(3)12-20-23(19,21-13-16(4)10-2)22-14-17(5)11-18(6,7)8;1-2-3-4/h15-17H,9-14H2,1-8H3;3H,2H2,1H3
InChIKeyBRIFDPBKEIKVNJ-UHFFFAOYSA-N
XLogP6.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[methyl(2-methylbutoxy)phosphoryl]oxybutane
CID 170850967
(2S)-1-dimethylphosphoryloxy-2-methylbutane
CID 59885980
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
fluoro(2-methylbutoxy)phosphinic acid
CID 175014700
trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane
CID 87080362
(E)-3,8,10,10-tetramethylundec-5-ene
CID 155643591
ethoxy(2,4,4-trimethylpentyl)phosphinic acid
CID 87604919
tris(5-methylheptyl) phosphate
CID 87189340
bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium
CID 118952390
2,4,4-trimethylpentoxyphosphane
CID 140992070
2,2-dimethyl-3-(2-methylbutoxy)propanal
CID 86182507

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal?
The IUPAC name of bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal (CID 90734732) is bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal.
What is the SMILES notation for bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal?
The canonical SMILES for bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal is CCC(C)COP(=O)(OCC(C)CC)OCC(C)CC(C)(C)C.CCC=O.
What is the InChIKey of bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal?
The InChIKey is BRIFDPBKEIKVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P.C3H6O/c1-9-15(3)12-20-23(19,21-13-16(4)10-2)22-14-17(5)11-18(6,7)8;1-2-3-4/h15-17H,9-14H2,1-8H3;3H,2H2,1H3.
What are the key properties of bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal?
bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal has a molecular weight of 408.56 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal is sourced from PubChem (CID 90734732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).