(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate

C23H49O2P — CID 139621359

IUPAC(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(=O)C(C)(C)CCC
InChIInChI=1S/C23H49O2P/c1-8-13-18-26(19-14-9-2,20-15-10-3,21-16-11-4)25-22(24)23(6,7)17-12-5/h8-21H2,1-7H3
InChIKeyPIFRQNRLOYRRFN-UHFFFAOYSA-N
MW388.62 g/mol
LogP8.02
Rot. Bonds16

About (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate

(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate (PubChem CID 139621359) has the molecular formula C23H49O2P and a molecular weight of 388.62 g/mol. Its IUPAC name is (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate.

Molecular Properties

Compound Name(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
PubChem CID139621359
Molecular FormulaC23H49O2P
Molecular Weight388.62 g/mol
Exact Mass388.35
IUPAC Name(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(=O)C(C)(C)CCC
InChIInChI=1S/C23H49O2P/c1-8-13-18-26(19-14-9-2,20-15-10-3,21-16-11-4)25-22(24)23(6,7)17-12-5/h8-21H2,1-7H3
InChIKeyPIFRQNRLOYRRFN-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
CID 170549709
heptyl 2,2-dimethylpentanoate
CID 138486216
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
chloromethyl 2,2-dimethylhexanoate
CID 87893162
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
prop-2-enoyl 2,2-dimethylpentanoate
CID 164546657
bis(2,2-dimethyloctanoyloxy)lead
CID 90470718
propyl 2,2-dimethylhexadecanoate
CID 57107993
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
CID 155394736

Frequently Asked Questions

What is the IUPAC name of (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate?
The IUPAC name of (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate (CID 139621359) is (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate.
What is the SMILES notation for (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate?
The canonical SMILES for (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate is CCCCP(CCCC)(CCCC)(CCCC)OC(=O)C(C)(C)CCC.
What is the InChIKey of (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate?
The InChIKey is PIFRQNRLOYRRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O2P/c1-8-13-18-26(19-14-9-2,20-15-10-3,21-16-11-4)25-22(24)23(6,7)17-12-5/h8-21H2,1-7H3.
What are the key properties of (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate?
(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate has a molecular weight of 388.62 g/mol, XLogP of 8.02, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate is sourced from PubChem (CID 139621359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).