2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one

C17H27O3P — CID 139644715

IUPAC2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one
SMILESCCCCC(CC)C(=O)P(=O)(OC(C)C)c1ccccc1
InChIInChI=1S/C17H27O3P/c1-5-7-11-15(6-2)17(18)21(19,20-14(3)4)16-12-9-8-10-13-16/h8-10,12-15H,5-7,11H2,1-4H3
InChIKeyGUHIMQGTHDGJAM-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.76
Rot. Bonds9

About 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one

2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one (PubChem CID 139644715) has the molecular formula C17H27O3P and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one
PubChem CID139644715
Molecular FormulaC17H27O3P
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one
SMILESCCCCC(CC)C(=O)P(=O)(OC(C)C)c1ccccc1
InChIInChI=1S/C17H27O3P/c1-5-7-11-15(6-2)17(18)21(19,20-14(3)4)16-12-9-8-10-13-16/h8-10,12-15H,5-7,11H2,1-4H3
InChIKeyGUHIMQGTHDGJAM-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
phenyl 2-ethylhexanoate
CID 11106897
2-ethylhexanoic acid;toluene
CID 67379128
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
(2R)-N-(3,3-diphenylpropyl)-2-ethylhexanamide
CID 7112392
[tert-butyl(propan-2-yloxy)phosphoryl]benzene
CID 57270314
(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate
CID 42726705
diphenylmethanone;3-methylheptane
CID 174880774
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
benzyl 2-butylhexanoate
CID 175287311
tribenzylstannyl 2-ethylhexanoate
CID 66766043
phenyl 2-tert-butylhexanoate
CID 67352246

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one (CID 139644715) is 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one is CCCCC(CC)C(=O)P(=O)(OC(C)C)c1ccccc1.
What is the InChIKey of 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one?
The InChIKey is GUHIMQGTHDGJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O3P/c1-5-7-11-15(6-2)17(18)21(19,20-14(3)4)16-12-9-8-10-13-16/h8-10,12-15H,5-7,11H2,1-4H3.
What are the key properties of 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one?
2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one has a molecular weight of 310.37 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[phenyl(propan-2-yloxy)phosphoryl]hexan-1-one is sourced from PubChem (CID 139644715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).