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

C29H42O5 — CID 90415726

IUPAC4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCCCC(O)C(C)C(O)CC.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C9H20O2/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;1-4-6-9(11)7(3)8(10)5-2/h7-10H,1-6H3;7-11H,4-6H2,1-3H3
InChIKeyKWBWOIJWJLVXJR-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.88
Rot. Bonds8

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

4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (PubChem CID 90415726) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.

Molecular Properties

Compound Name4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
PubChem CID90415726
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCCCC(O)C(C)C(O)CC.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C9H20O2/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;1-4-6-9(11)7(3)8(10)5-2/h7-10H,1-6H3;7-11H,4-6H2,1-3H3
InChIKeyKWBWOIJWJLVXJR-UHFFFAOYSA-N
XLogP5.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.88
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-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90415784
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
3-methyl-1-(2,4,6-trimethylphenyl)hexan-1-one
CID 14871792
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
CID 83942267
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
6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268

Frequently Asked Questions

What is the IUPAC name of 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The IUPAC name of 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (CID 90415726) is 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.
What is the SMILES notation for 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The canonical SMILES for 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is CCCC(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-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The InChIKey is KWBWOIJWJLVXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C9H20O2/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;1-4-6-9(11)7(3)8(10)5-2/h7-10H,1-6H3;7-11H,4-6H2,1-3H3.
What are the key properties of 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate has a molecular weight of 470.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is sourced from PubChem (CID 90415726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).