3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate

C16H24O5 — CID 57309878

IUPAC3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)OCCCC1(O)CCOC(=O)C1
InChIInChI=1S/C16H24O5/c1-2-3-4-5-6-8-14(17)20-11-7-9-16(19)10-12-21-15(18)13-16/h4-6,8,19H,2-3,7,9-13H2,1H3
InChIKeyZERNCKWRERTICO-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.29
Rot. Bonds8

About 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate

3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate (PubChem CID 57309878) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate.

Molecular Properties

Compound Name3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate
PubChem CID57309878
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)OCCCC1(O)CCOC(=O)C1
InChIInChI=1S/C16H24O5/c1-2-3-4-5-6-8-14(17)20-11-7-9-16(19)10-12-21-15(18)13-16/h4-6,8,19H,2-3,7,9-13H2,1H3
InChIKeyZERNCKWRERTICO-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.29
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate?
The IUPAC name of 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate (CID 57309878) is 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate.
What is the SMILES notation for 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate?
The canonical SMILES for 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate is CCCC=CC=CC(=O)OCCCC1(O)CCOC(=O)C1.
What is the InChIKey of 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate?
The InChIKey is ZERNCKWRERTICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-3-4-5-6-8-14(17)20-11-7-9-16(19)10-12-21-15(18)13-16/h4-6,8,19H,2-3,7,9-13H2,1H3.
What are the key properties of 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate?
3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate has a molecular weight of 296.36 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate is sourced from PubChem (CID 57309878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).