1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid

C17H28O6 — CID 11069968

IUPAC1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
SMILESCOCCOC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h11H,5-10,12H2,1-4H3,(H,19,20)/b13-11+
InChIKeyIXYLUDVVJXOPMC-ACCUITESSA-N
MW328.41 g/mol
LogP2.56
Rot. Bonds8

About 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid

1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid (PubChem CID 11069968) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
PubChem CID11069968
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
SMILESCOCCOC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h11H,5-10,12H2,1-4H3,(H,19,20)/b13-11+
InChIKeyIXYLUDVVJXOPMC-ACCUITESSA-N
XLogP2.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid (CID 11069968) is 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid is COCCOC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
The InChIKey is IXYLUDVVJXOPMC-ACCUITESSA-N. The full InChI is InChI=1S/C17H28O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h11H,5-10,12H2,1-4H3,(H,19,20)/b13-11+.
What are the key properties of 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11069968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).