[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate

C27H34O5 — CID 168884695

IUPAC[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
SMILESCc1ccc(CCC(C)C(=O)OCC(=O)COC(=O)C(C)CCc2ccc(C)cc2)cc1
InChIInChI=1S/C27H34O5/c1-19-5-11-23(12-6-19)15-9-21(3)26(29)31-17-25(28)18-32-27(30)22(4)10-16-24-13-7-20(2)8-14-24/h5-8,11-14,21-22H,9-10,15-18H2,1-4H3
InChIKeyIQQXQESYFMOHTN-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.80
Rot. Bonds12

About [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate

[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate (PubChem CID 168884695) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Name[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
PubChem CID168884695
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
SMILESCc1ccc(CCC(C)C(=O)OCC(=O)COC(=O)C(C)CCc2ccc(C)cc2)cc1
InChIInChI=1S/C27H34O5/c1-19-5-11-23(12-6-19)15-9-21(3)26(29)31-17-25(28)18-32-27(30)22(4)10-16-24-13-7-20(2)8-14-24/h5-8,11-14,21-22H,9-10,15-18H2,1-4H3
InChIKeyIQQXQESYFMOHTN-UHFFFAOYSA-N
XLogP4.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-ethoxy-2-oxopropyl) 2-methyl-4-(4-methylphenyl)butanoate
CID 170220893
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
CID 67584068
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804
ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
CID 145264208
5-(4-methylphenyl)pentane-2,3-diol
CID 67119841
(6E)-3,7-dimethyl-1-(4-methylphenyl)nona-6,8-dien-4-one
CID 138692060
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
4-[4-(aminomethyl)phenyl]-2-methylbutanamide
CID 175316753
2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane
CID 143015850
6-methoxy-4-methyl-1-(4-methylphenyl)hexan-3-one
CID 105131637
(2R)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326879
[2-methyl-5-(4-methylphenyl)pent-1-en-3-yl]hydrazine
CID 105319999

Frequently Asked Questions

What is the IUPAC name of [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate?
The IUPAC name of [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate (CID 168884695) is [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate.
What is the SMILES notation for [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate?
The canonical SMILES for [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate is Cc1ccc(CCC(C)C(=O)OCC(=O)COC(=O)C(C)CCc2ccc(C)cc2)cc1.
What is the InChIKey of [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate?
The InChIKey is IQQXQESYFMOHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-19-5-11-23(12-6-19)15-9-21(3)26(29)31-17-25(28)18-32-27(30)22(4)10-16-24-13-7-20(2)8-14-24/h5-8,11-14,21-22H,9-10,15-18H2,1-4H3.
What are the key properties of [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate?
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate has a molecular weight of 438.56 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 168884695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).