[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate

C18H24O4 — CID 171426102

IUPAC[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(OC(=O)CC2CCCC2)cc1
InChIInChI=1S/C18H24O4/c1-13(2)18(20)21-12-15-7-9-16(10-8-15)22-17(19)11-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyIIKKJOKGCQDTQD-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.87
Rot. Bonds6

About [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate

[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate (PubChem CID 171426102) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
PubChem CID171426102
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(OC(=O)CC2CCCC2)cc1
InChIInChI=1S/C18H24O4/c1-13(2)18(20)21-12-15-7-9-16(10-8-15)22-17(19)11-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyIIKKJOKGCQDTQD-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
CID 171426105
pyridin-4-yl 2-cyclohexylacetate
CID 67828041
(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581
(2-cyclohexylacetyl)oxymethyl 2-methylpropanoate
CID 121486100
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362
[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 58471421
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
[4-[(1-methylpyrrolidine-2-carbonyl)amino]phenyl]methyl 2-methylpropanoate
CID 171546002
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
cyclopentylmethyl 2-methylpropanoate
CID 21063892

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate (CID 171426102) is [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(OC(=O)CC2CCCC2)cc1.
What is the InChIKey of [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate?
The InChIKey is IIKKJOKGCQDTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-13(2)18(20)21-12-15-7-9-16(10-8-15)22-17(19)11-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate?
[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate has a molecular weight of 304.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171426102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).