(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate

C37H48O9 — CID 159118518

IUPAC(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(C)C(=O)Oc1ccc(O)cc1.CCc1ccc(C(=O)OC2(C)CCCC2)cc1
InChIInChI=1S/C15H20O2.C12H16O4.C10H12O3/c1-3-12-6-8-13(9-7-12)14(16)17-15(2)10-4-5-11-15;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h6-9H,3-5,10-11H2,1-2H3;5-10H,3-4H2,1-2H3;3-7,11H,1-2H3
InChIKeyKFJTUHDECUAQGX-UHFFFAOYSA-N
MW636.78 g/mol
LogP6.83
Rot. Bonds7

About (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate

(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (PubChem CID 159118518) has the molecular formula C37H48O9 and a molecular weight of 636.78 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
PubChem CID159118518
Molecular FormulaC37H48O9
Molecular Weight636.78 g/mol
Exact Mass636.33
IUPAC Name(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(C)C(=O)Oc1ccc(O)cc1.CCc1ccc(C(=O)OC2(C)CCCC2)cc1
InChIInChI=1S/C15H20O2.C12H16O4.C10H12O3/c1-3-12-6-8-13(9-7-12)14(16)17-15(2)10-4-5-11-15;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h6-9H,3-5,10-11H2,1-2H3;5-10H,3-4H2,1-2H3;3-7,11H,1-2H3
InChIKeyKFJTUHDECUAQGX-UHFFFAOYSA-N
XLogP6.83
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate with MolForge

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Related Compounds

4-ethylphenol;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 159474035
4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160955845
tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160786180
tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160626347
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 159781749
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
1,4-dioxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 155243464
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 89057962

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The IUPAC name of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (CID 159118518) is (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The canonical SMILES for (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(C)C(=O)Oc1ccc(O)cc1.CCc1ccc(C(=O)OC2(C)CCCC2)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The InChIKey is KFJTUHDECUAQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C12H16O4.C10H12O3/c1-3-12-6-8-13(9-7-12)14(16)17-15(2)10-4-5-11-15;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h6-9H,3-5,10-11H2,1-2H3;5-10H,3-4H2,1-2H3;3-7,11H,1-2H3.
What are the key properties of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate has a molecular weight of 636.78 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 159118518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).