2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C18H28O6 — CID 70694618

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCOCCOCCO
InChIInChI=1S/C18H28O6/c1-2-3-4-5-16-15(6-7-17(16)20)14-18(21)24-13-12-23-11-10-22-9-8-19/h3-4,6-7,15-16,19H,2,5,8-14H2,1H3/b4-3-/t15-,16+/m0/s1
InChIKeyLTEPBLFQIGVPQJ-MYIWKSEUSA-N
MW340.42 g/mol
LogP1.67
Rot. Bonds13

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70694618) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70694618
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCOCCOCCO
InChIInChI=1S/C18H28O6/c1-2-3-4-5-16-15(6-7-17(16)20)14-18(21)24-13-12-23-11-10-22-9-8-19/h3-4,6-7,15-16,19H,2,5,8-14H2,1H3/b4-3-/t15-,16+/m0/s1
InChIKeyLTEPBLFQIGVPQJ-MYIWKSEUSA-N
XLogP1.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70694618) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is LTEPBLFQIGVPQJ-MYIWKSEUSA-N. The full InChI is InChI=1S/C18H28O6/c1-2-3-4-5-16-15(6-7-17(16)20)14-18(21)24-13-12-23-11-10-22-9-8-19/h3-4,6-7,15-16,19H,2,5,8-14H2,1H3/b4-3-/t15-,16+/m0/s1.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 340.42 g/mol, XLogP of 1.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70694618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).