ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate

C19H28O3 — CID 22718788

IUPACethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate
SMILESCCOC(=O)CC(C)c1ccc(C2CCCCCC2)c(O)c1
InChIInChI=1S/C19H28O3/c1-3-22-19(21)12-14(2)16-10-11-17(18(20)13-16)15-8-6-4-5-7-9-15/h10-11,13-15,20H,3-9,12H2,1-2H3
InChIKeySFXSQFPBRTYFEL-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.89
Rot. Bonds5

About ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate

ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate (PubChem CID 22718788) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate
PubChem CID22718788
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate
SMILESCCOC(=O)CC(C)c1ccc(C2CCCCCC2)c(O)c1
InChIInChI=1S/C19H28O3/c1-3-22-19(21)12-14(2)16-10-11-17(18(20)13-16)15-8-6-4-5-7-9-15/h10-11,13-15,20H,3-9,12H2,1-2H3
InChIKeySFXSQFPBRTYFEL-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-cyclohexyl-3-hydroxyphenyl)-2-oxoacetate
CID 20515140
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861
ethyl 3-(4-hydroxy-3-prop-2-enoxyphenyl)butanoate
CID 174368317
2-cyclohexyl-4-[(5-cyclohexyl-4-hydroxy-2-methylphenyl)-(4-ethoxyphenyl)methyl]-5-methylphenol
CID 139696623
2-cycloheptyl-5-methylphenol
CID 45096882
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
CID 129386228
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517
2-cyclohexyl-4-[2-(3-cyclohexyl-4-hydroxyphenyl)propyl]phenol
CID 141264792

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate?
The IUPAC name of ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate (CID 22718788) is ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate.
What is the SMILES notation for ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate?
The canonical SMILES for ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate is CCOC(=O)CC(C)c1ccc(C2CCCCCC2)c(O)c1.
What is the InChIKey of ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate?
The InChIKey is SFXSQFPBRTYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-22-19(21)12-14(2)16-10-11-17(18(20)13-16)15-8-6-4-5-7-9-15/h10-11,13-15,20H,3-9,12H2,1-2H3.
What are the key properties of ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate?
ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate has a molecular weight of 304.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate is sourced from PubChem (CID 22718788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).