ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate

C19H30O3 — CID 11472279

IUPACethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate
SMILESCCOC(=O)CCC(CCc1ccc(OC)cc1)CC(C)C
InChIInChI=1S/C19H30O3/c1-5-22-19(20)13-10-17(14-15(2)3)7-6-16-8-11-18(21-4)12-9-16/h8-9,11-12,15,17H,5-7,10,13-14H2,1-4H3
InChIKeyCAFIXBNRZDMIRZ-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.63
Rot. Bonds10

About ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate

ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate (PubChem CID 11472279) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate
PubChem CID11472279
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate
SMILESCCOC(=O)CCC(CCc1ccc(OC)cc1)CC(C)C
InChIInChI=1S/C19H30O3/c1-5-22-19(20)13-10-17(14-15(2)3)7-6-16-8-11-18(21-4)12-9-16/h8-9,11-12,15,17H,5-7,10,13-14H2,1-4H3
InChIKeyCAFIXBNRZDMIRZ-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 63225839
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
ethyl 2-[2-(4-methoxyphenyl)ethylamino]acetate
CID 28574259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate?
The IUPAC name of ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate (CID 11472279) is ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate.
What is the SMILES notation for ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate?
The canonical SMILES for ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate is CCOC(=O)CCC(CCc1ccc(OC)cc1)CC(C)C.
What is the InChIKey of ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate?
The InChIKey is CAFIXBNRZDMIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-22-19(20)13-10-17(14-15(2)3)7-6-16-8-11-18(21-4)12-9-16/h8-9,11-12,15,17H,5-7,10,13-14H2,1-4H3.
What are the key properties of ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate?
ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate has a molecular weight of 306.45 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate is sourced from PubChem (CID 11472279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).