trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane

C48H102O2P2 — CID 87080362

IUPACtrihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane
SMILESCCCCCCCCCCCCCCP(CCCCCC)(CCCCCC)(CCCCCC)P(=O)(CC(C)CC(C)(C)C)OCC(C)CC(C)(C)C
InChIInChI=1S/C48H102O2P2/c1-13-17-21-25-26-27-28-29-30-31-32-36-40-52(37-33-22-18-14-2,38-34-23-19-15-3,39-35-24-20-16-4)51(49,44-46(6)42-48(10,11)12)50-43-45(5)41-47(7,8)9/h45-46H,13-44H2,1-12H3
InChIKeyLQGXWDKHGOYEQG-UHFFFAOYSA-N
MW773.29 g/mol
LogP18.34
Rot. Bonds36

About trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane

trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane (PubChem CID 87080362) has the molecular formula C48H102O2P2 and a molecular weight of 773.29 g/mol. Its IUPAC name is trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane.

Molecular Properties

Compound Nametrihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane
PubChem CID87080362
Molecular FormulaC48H102O2P2
Molecular Weight773.29 g/mol
Exact Mass772.74
IUPAC Nametrihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane
SMILESCCCCCCCCCCCCCCP(CCCCCC)(CCCCCC)(CCCCCC)P(=O)(CC(C)CC(C)(C)C)OCC(C)CC(C)(C)C
InChIInChI=1S/C48H102O2P2/c1-13-17-21-25-26-27-28-29-30-31-32-36-40-52(37-33-22-18-14-2,38-34-23-19-15-3,39-35-24-20-16-4)51(49,44-46(6)42-48(10,11)12)50-43-45(5)41-47(7,8)9/h45-46H,13-44H2,1-12H3
InChIKeyLQGXWDKHGOYEQG-UHFFFAOYSA-N
XLogP18.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.29
LogP ≤ 518.34
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

2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
hexane;2,2,4-trimethyloctane
CID 174278610
1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate
CID 91693442
ethoxy(2,4,4-trimethylpentyl)phosphinic acid
CID 87604919
bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
CID 87080900
2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal
CID 90734732
2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
CID 151128370

Frequently Asked Questions

What is the IUPAC name of trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane?
The IUPAC name of trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane (CID 87080362) is trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane.
What is the SMILES notation for trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane?
The canonical SMILES for trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane is CCCCCCCCCCCCCCP(CCCCCC)(CCCCCC)(CCCCCC)P(=O)(CC(C)CC(C)(C)C)OCC(C)CC(C)(C)C.
What is the InChIKey of trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane?
The InChIKey is LQGXWDKHGOYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102O2P2/c1-13-17-21-25-26-27-28-29-30-31-32-36-40-52(37-33-22-18-14-2,38-34-23-19-15-3,39-35-24-20-16-4)51(49,44-46(6)42-48(10,11)12)50-43-45(5)41-47(7,8)9/h45-46H,13-44H2,1-12H3.
What are the key properties of trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane?
trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane has a molecular weight of 773.29 g/mol, XLogP of 18.34, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl-tetradecyl-[2,4,4-trimethylpentoxy(2,4,4-trimethylpentyl)phosphoryl]-λ5-phosphane is sourced from PubChem (CID 87080362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).