3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal

C15H20O3 — CID 143360006

IUPAC3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal
SMILESC=C1CC=C[C@H]1COCC=CC(CC)C(=O)C=O
InChIInChI=1S/C15H20O3/c1-3-13(15(17)10-16)8-5-9-18-11-14-7-4-6-12(14)2/h4-5,7-8,10,13-14H,2-3,6,9,11H2,1H3/t13?,14-/m0/s1
InChIKeyXNQRNWAAKJSLAL-KZUDCZAMSA-N
MW248.32 g/mol
LogP2.49
Rot. Bonds8

About 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal

3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal (PubChem CID 143360006) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal.

Molecular Properties

Compound Name3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal
PubChem CID143360006
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal
SMILESC=C1CC=C[C@H]1COCC=CC(CC)C(=O)C=O
InChIInChI=1S/C15H20O3/c1-3-13(15(17)10-16)8-5-9-18-11-14-7-4-6-12(14)2/h4-5,7-8,10,13-14H,2-3,6,9,11H2,1H3/t13?,14-/m0/s1
InChIKeyXNQRNWAAKJSLAL-KZUDCZAMSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal?
The IUPAC name of 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal (CID 143360006) is 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal.
What is the SMILES notation for 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal?
The canonical SMILES for 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal is C=C1CC=C[C@H]1COCC=CC(CC)C(=O)C=O.
What is the InChIKey of 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal?
The InChIKey is XNQRNWAAKJSLAL-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-13(15(17)10-16)8-5-9-18-11-14-7-4-6-12(14)2/h4-5,7-8,10,13-14H,2-3,6,9,11H2,1H3/t13?,14-/m0/s1.
What are the key properties of 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal?
3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal has a molecular weight of 248.32 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[(1R)-5-methylidenecyclopent-2-en-1-yl]methoxy]-2-oxohex-4-enal is sourced from PubChem (CID 143360006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).