dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene

C26H43OP — CID 174903379

IUPACdipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene
SMILESC.CCCCCP(=O)(CCCCC)c1ccccc1.Cc1cc(C)cc(C)c1
InChIInChI=1S/C16H27OP.C9H12.CH4/c1-3-5-10-14-18(17,15-11-6-4-2)16-12-8-7-9-13-16;1-7-4-8(2)6-9(3)5-7;/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3;4-6H,1-3H3;1H4
InChIKeyCHMYXPODPIEBBB-UHFFFAOYSA-N
MW402.60 g/mol
LogP8.30
Rot. Bonds9

About dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene

dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene (PubChem CID 174903379) has the molecular formula C26H43OP and a molecular weight of 402.60 g/mol. Its IUPAC name is dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene.

Molecular Properties

Compound Namedipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene
PubChem CID174903379
Molecular FormulaC26H43OP
Molecular Weight402.60 g/mol
Exact Mass402.31
IUPAC Namedipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene
SMILESC.CCCCCP(=O)(CCCCC)c1ccccc1.Cc1cc(C)cc(C)c1
InChIInChI=1S/C16H27OP.C9H12.CH4/c1-3-5-10-14-18(17,15-11-6-4-2)16-12-8-7-9-13-16;1-7-4-8(2)6-9(3)5-7;/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3;4-6H,1-3H3;1H4
InChIKeyCHMYXPODPIEBBB-UHFFFAOYSA-N
XLogP8.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene?
The IUPAC name of dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene (CID 174903379) is dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene.
What is the SMILES notation for dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene?
The canonical SMILES for dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene is C.CCCCCP(=O)(CCCCC)c1ccccc1.Cc1cc(C)cc(C)c1.
What is the InChIKey of dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene?
The InChIKey is CHMYXPODPIEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27OP.C9H12.CH4/c1-3-5-10-14-18(17,15-11-6-4-2)16-12-8-7-9-13-16;1-7-4-8(2)6-9(3)5-7;/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3;4-6H,1-3H3;1H4.
What are the key properties of dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene?
dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene has a molecular weight of 402.60 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene is sourced from PubChem (CID 174903379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).