(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal

C13H18O3 — CID 89249866

IUPAC(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal
SMILESCOC1CC(=O)CC[C@H]1/C=C/C(C)=C\C=O
InChIInChI=1S/C13H18O3/c1-10(7-8-14)3-4-11-5-6-12(15)9-13(11)16-2/h3-4,7-8,11,13H,5-6,9H2,1-2H3/b4-3+,10-7-/t11-,13?/m1/s1
InChIKeyOIKIUHZZRVSBOC-ZQQWCIRYSA-N
MW222.28 g/mol
LogP2.07
Rot. Bonds4

About (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal

(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal (PubChem CID 89249866) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal
PubChem CID89249866
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal
SMILESCOC1CC(=O)CC[C@H]1/C=C/C(C)=C\C=O
InChIInChI=1S/C13H18O3/c1-10(7-8-14)3-4-11-5-6-12(15)9-13(11)16-2/h3-4,7-8,11,13H,5-6,9H2,1-2H3/b4-3+,10-7-/t11-,13?/m1/s1
InChIKeyOIKIUHZZRVSBOC-ZQQWCIRYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal (CID 89249866) is (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal is COC1CC(=O)CC[C@H]1/C=C/C(C)=C\C=O.
What is the InChIKey of (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal?
The InChIKey is OIKIUHZZRVSBOC-ZQQWCIRYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(7-8-14)3-4-11-5-6-12(15)9-13(11)16-2/h3-4,7-8,11,13H,5-6,9H2,1-2H3/b4-3+,10-7-/t11-,13?/m1/s1.
What are the key properties of (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal?
(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal has a molecular weight of 222.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 89249866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).