ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate

C30H42O4 — CID 10073243

IUPACethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C30H42O4/c1-9-30(10-2,24-14-12-23(21(4)18-24)13-17-28(32)33-11-3)25-15-16-26(22(5)19-25)34-20-27(31)29(6,7)8/h12,14-16,18-19H,9-11,13,17,20H2,1-8H3
InChIKeyIMRAZBGPJLIPJQ-UHFFFAOYSA-N
MW466.66 g/mol
LogP6.90
Rot. Bonds11

About ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate

ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate (PubChem CID 10073243) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
PubChem CID10073243
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Nameethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C30H42O4/c1-9-30(10-2,24-14-12-23(21(4)18-24)13-17-28(32)33-11-3)25-15-16-26(22(5)19-25)34-20-27(31)29(6,7)8/h12,14-16,18-19H,9-11,13,17,20H2,1-8H3
InChIKeyIMRAZBGPJLIPJQ-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate (CID 10073243) is ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate is CCOC(=O)CCc1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)cc1C.
What is the InChIKey of ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
The InChIKey is IMRAZBGPJLIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-9-30(10-2,24-14-12-23(21(4)18-24)13-17-28(32)33-11-3)25-15-16-26(22(5)19-25)34-20-27(31)29(6,7)8/h12,14-16,18-19H,9-11,13,17,20H2,1-8H3.
What are the key properties of ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate?
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate has a molecular weight of 466.66 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate is sourced from PubChem (CID 10073243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).