1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid

C17H30O6 — CID 11810308

IUPAC1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
SMILESCOCCOC[C@H](CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h13H,5-12H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyHYBVWCCIEBYQJZ-ZDUSSCGKSA-N
MW330.42 g/mol
LogP2.64
Rot. Bonds9

About 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid

1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid (PubChem CID 11810308) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
PubChem CID11810308
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
SMILESCOCCOC[C@H](CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h13H,5-12H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyHYBVWCCIEBYQJZ-ZDUSSCGKSA-N
XLogP2.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-3-pentadecyl-pentanedioic acid monoethyl ester
CID 44370739
3-Hydroxy-3-pentadecyl-pentanedioic acid diethyl ester
CID 44370740
Diethyl 3-decyl-3-hydroxypentanedioate
CID 44370906
1-[2-(Tert-butoxycarbonyl)-3-(2-methoxyethoxy)propyl]-1-cyclopentanecarboxylic acid
CID 11067489
5-(Acetoxymethyl)-5-(hydroxymethyl)-3,3-dihexyltetrahydro-2-furanone
CID 53693384
sodium 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate
CID 23662412
4-(1-Ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
CID 58091965
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
CID 58472061
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
CID 58472065
4-Ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 58773836
2-Ethyl-4-(1-ethylcyclopentyl)oxycarbonyl-4,6,6-trimethyl-7-oxo-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxyheptanoic acid
CID 118602784
5-(Acetoxymethyl)-5-(hydroxymethyl)-3,3-dioctyltetrahydro-2-furanone
CID 53909082

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid (CID 11810308) is 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid is COCCOC[C@H](CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
The InChIKey is HYBVWCCIEBYQJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h13H,5-12H2,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11810308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).