[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane

C19H29O4P — CID 174435600

IUPAC[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane
SMILESCCCCC(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.O=P
InChIInChI=1S/C19H28O3.HOP/c1-7-8-9-16(20)22-19(12(2)3)18(21)17-14(5)10-13(4)11-15(17)6;1-2/h10-12,19H,7-9H2,1-6H3;2H
InChIKeyGAEMLBVEIWJHKA-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.03
Rot. Bonds7

About [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane

[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane (PubChem CID 174435600) has the molecular formula C19H29O4P and a molecular weight of 352.41 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane
PubChem CID174435600
Molecular FormulaC19H29O4P
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane
SMILESCCCCC(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.O=P
InChIInChI=1S/C19H28O3.HOP/c1-7-8-9-16(20)22-19(12(2)3)18(21)17-14(5)10-13(4)11-15(17)6;1-2/h10-12,19H,7-9H2,1-6H3;2H
InChIKeyGAEMLBVEIWJHKA-UHFFFAOYSA-N
XLogP5.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate
CID 174386726
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate
CID 174387260
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
(2,3,5-trimethylphenyl) octanoate
CID 177246695
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 141040043
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane?
The IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane (CID 174435600) is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane.
What is the SMILES notation for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane?
The canonical SMILES for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane is CCCCC(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.O=P.
What is the InChIKey of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane?
The InChIKey is GAEMLBVEIWJHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.HOP/c1-7-8-9-16(20)22-19(12(2)3)18(21)17-14(5)10-13(4)11-15(17)6;1-2/h10-12,19H,7-9H2,1-6H3;2H.
What are the key properties of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane?
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane has a molecular weight of 352.41 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane is sourced from PubChem (CID 174435600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).