2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid

C18H24O4 — CID 67664820

IUPAC2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid
SMILESCC(=O)OCc1ccccc1CC(CC1CCCC1)C(=O)O
InChIInChI=1S/C18H24O4/c1-13(19)22-12-16-9-5-4-8-15(16)11-17(18(20)21)10-14-6-2-3-7-14/h4-5,8-9,14,17H,2-3,6-7,10-12H2,1H3,(H,20,21)
InChIKeyCGYYQJCEZWBCAE-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.57
Rot. Bonds7

About 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid

2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid (PubChem CID 67664820) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid
PubChem CID67664820
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid
SMILESCC(=O)OCc1ccccc1CC(CC1CCCC1)C(=O)O
InChIInChI=1S/C18H24O4/c1-13(19)22-12-16-9-5-4-8-15(16)11-17(18(20)21)10-14-6-2-3-7-14/h4-5,8-9,14,17H,2-3,6-7,10-12H2,1H3,(H,20,21)
InChIKeyCGYYQJCEZWBCAE-UHFFFAOYSA-N
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
ethyl 2-(cyclohexylmethyl)-3-[2-[hydroxy(diphenyl)silyl]phenyl]propanoate
CID 10743080
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
3-[2-(carbamoyloxymethyl)phenyl]-2-methylpropanoic acid
CID 67924023
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
(2-sulfanylphenyl)methyl acetate
CID 118370744
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid?
The IUPAC name of 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid (CID 67664820) is 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid.
What is the SMILES notation for 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid?
The canonical SMILES for 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid is CC(=O)OCc1ccccc1CC(CC1CCCC1)C(=O)O.
What is the InChIKey of 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid?
The InChIKey is CGYYQJCEZWBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-13(19)22-12-16-9-5-4-8-15(16)11-17(18(20)21)10-14-6-2-3-7-14/h4-5,8-9,14,17H,2-3,6-7,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid?
2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetyloxymethyl)phenyl]methyl]-3-cyclopentylpropanoic acid is sourced from PubChem (CID 67664820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).