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

C16H24O5 — CID 70696655

IUPAC2-(2-hydroxyethoxy)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)OCCOCCO
InChIInChI=1S/C16H24O5/c1-2-3-4-5-14-13(6-7-15(14)18)12-16(19)21-11-10-20-9-8-17/h3-4,6-7,13-14,17H,2,5,8-12H2,1H3/b4-3-/t13-,14+/m0/s1
InChIKeyXFAOYXAEOAIJBC-KBIGUFJUSA-N
MW296.36 g/mol
LogP1.66
Rot. Bonds10

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

2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70696655) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70696655
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-(2-hydroxyethoxy)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)OCCOCCO
InChIInChI=1S/C16H24O5/c1-2-3-4-5-14-13(6-7-15(14)18)12-16(19)21-11-10-20-9-8-17/h3-4,6-7,13-14,17H,2,5,8-12H2,1H3/b4-3-/t13-,14+/m0/s1
InChIKeyXFAOYXAEOAIJBC-KBIGUFJUSA-N
XLogP1.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70696655) is 2-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for 2-(2-hydroxyethoxy)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)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is XFAOYXAEOAIJBC-KBIGUFJUSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-3-4-5-14-13(6-7-15(14)18)12-16(19)21-11-10-20-9-8-17/h3-4,6-7,13-14,17H,2,5,8-12H2,1H3/b4-3-/t13-,14+/m0/s1.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 296.36 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70696655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).