4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate

C28H40O5 — CID 90415784

IUPAC4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCCC(O)C(C)C(O)CC.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C8H18O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-4-7(9)6(3)8(10)5-2/h7-10H,1-6H3;6-10H,4-5H2,1-3H3
InChIKeyLREWDOYNSPQLPV-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.49
Rot. Bonds7

About 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate

4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (PubChem CID 90415784) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.

Molecular Properties

Compound Name4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
PubChem CID90415784
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCCC(O)C(C)C(O)CC.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C8H18O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-4-7(9)6(3)8(10)5-2/h7-10H,1-6H3;6-10H,4-5H2,1-3H3
InChIKeyLREWDOYNSPQLPV-UHFFFAOYSA-N
XLogP5.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90415726
butane-2,3-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416013
butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90415550
2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416130
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
(2,4,6-trimethylphenyl) 2-cyanopropanoate
CID 102373533
diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
CID 16580
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
CID 82116665

Frequently Asked Questions

What is the IUPAC name of 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The IUPAC name of 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (CID 90415784) is 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.
What is the SMILES notation for 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The canonical SMILES for 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is CCC(O)C(C)C(O)CC.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The InChIKey is LREWDOYNSPQLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C8H18O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-4-7(9)6(3)8(10)5-2/h7-10H,1-6H3;6-10H,4-5H2,1-3H3.
What are the key properties of 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate has a molecular weight of 456.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is sourced from PubChem (CID 90415784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).