tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)

C120H160O24 — CID 159686350

IUPACtetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)
SMILESCCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1
InChIInChI=1S/4C16H22O3.4C14H18O3/c4*1-3-19-15(18)10-13-8-9-14(17)16(13)12-6-4-11(2)5-7-12;4*1-9-2-4-10(5-3-9)14-11(8-13(16)17)6-7-12(14)15/h4*4-7,13-14,16-17H,3,8-10H2,1-2H3;4*2-5,11-12,14-15H,6-8H2,1H3,(H,16,17)
InChIKeyMVVQAOUFMXJJHV-UHFFFAOYSA-N
MW1986.58 g/mol
LogP20.51
Rot. Bonds28

About tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)

tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid) (PubChem CID 159686350) has the molecular formula C120H160O24 and a molecular weight of 1986.58 g/mol. Its IUPAC name is tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid).

Molecular Properties

Compound Nametetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)
PubChem CID159686350
Molecular FormulaC120H160O24
Molecular Weight1986.58 g/mol
Exact Mass1985.13
IUPAC Nametetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)
SMILESCCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1
InChIInChI=1S/4C16H22O3.4C14H18O3/c4*1-3-19-15(18)10-13-8-9-14(17)16(13)12-6-4-11(2)5-7-12;4*1-9-2-4-10(5-3-9)14-11(8-13(16)17)6-7-12(14)15/h4*4-7,13-14,16-17H,3,8-10H2,1-2H3;4*2-5,11-12,14-15H,6-8H2,1H3,(H,16,17)
InChIKeyMVVQAOUFMXJJHV-UHFFFAOYSA-N
XLogP20.51
TPSA416.24 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001986.58
LogP ≤ 520.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-hydroxy-2-[hydroxy(phenyl)methyl]cyclopentyl]acetate
CID 146603555
ethyl 2-[3-hydroxy-2-(3-phenylpropyl)cyclopentyl]acetate
CID 146603550
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl 2-[2-(4-hydroxyphenyl)cyclopentyl]acetate
CID 20792284
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
CID 102577776
ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate
CID 10315485
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
trans-ethyl (1S,2S)-2-(4-methylphenyl)-3-trimethylsilylcyclopropane-1-carboxylate
CID 15191651
ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate
CID 121319855
ethyl 2-[4-amino-3-(4-chlorophenyl)cyclohexyl]acetate
CID 67129632

Frequently Asked Questions

What is the IUPAC name of tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)?
The IUPAC name of tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid) (CID 159686350) is tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid).
What is the SMILES notation for tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)?
The canonical SMILES for tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid) is CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.CCOC(=O)CC1CCC(O)C1c1ccc(C)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.Cc1ccc(C2C(O)CCC2CC(=O)O)cc1.
What is the InChIKey of tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)?
The InChIKey is MVVQAOUFMXJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H22O3.4C14H18O3/c4*1-3-19-15(18)10-13-8-9-14(17)16(13)12-6-4-11(2)5-7-12;4*1-9-2-4-10(5-3-9)14-11(8-13(16)17)6-7-12(14)15/h4*4-7,13-14,16-17H,3,8-10H2,1-2H3;4*2-5,11-12,14-15H,6-8H2,1H3,(H,16,17).
What are the key properties of tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)?
tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid) has a molecular weight of 1986.58 g/mol, XLogP of 20.51, 28 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid) is sourced from PubChem (CID 159686350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).