[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate

C24H51O2P — CID 170549709

IUPAC[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
SMILESCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)C(C)(C)CC
InChIInChI=1S/C24H51O2P/c1-8-13-17-18-22-27(19-14-9-2,20-15-10-3,21-16-11-4)26-23(25)24(6,7)12-5/h8-22H2,1-7H3
InChIKeyRTUZIFLSRNDCBG-UHFFFAOYSA-N
MW402.64 g/mol
LogP8.41
Rot. Bonds17

About [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate

[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate (PubChem CID 170549709) has the molecular formula C24H51O2P and a molecular weight of 402.64 g/mol. Its IUPAC name is [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
PubChem CID170549709
Molecular FormulaC24H51O2P
Molecular Weight402.64 g/mol
Exact Mass402.36
IUPAC Name[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
SMILESCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)C(C)(C)CC
InChIInChI=1S/C24H51O2P/c1-8-13-17-18-22-27(19-14-9-2,20-15-10-3,21-16-11-4)26-23(25)24(6,7)12-5/h8-22H2,1-7H3
InChIKeyRTUZIFLSRNDCBG-UHFFFAOYSA-N
XLogP8.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
CID 139621359
tridecyl 2,2-dimethylbutanoate
CID 59651442
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
pentyl 2,2-dimethylbutanoate
CID 59940538
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
CID 141437338
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
CID 90710467
[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87573486
4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
CID 139912050
[(Z)-dec-3-en-4-yl] 2,2-dimethylbutanoate
CID 23024255

Frequently Asked Questions

What is the IUPAC name of [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate?
The IUPAC name of [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate (CID 170549709) is [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate is CCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)C(C)(C)CC.
What is the InChIKey of [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate?
The InChIKey is RTUZIFLSRNDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O2P/c1-8-13-17-18-22-27(19-14-9-2,20-15-10-3,21-16-11-4)26-23(25)24(6,7)12-5/h8-22H2,1-7H3.
What are the key properties of [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate?
[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate has a molecular weight of 402.64 g/mol, XLogP of 8.41, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 170549709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).