1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde

C12H18O3 — CID 13218022

IUPAC1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde
SMILESCCO/C=C/CC1(C=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-2-15-9-5-8-12(10-13)7-4-3-6-11(12)14/h5,9-10H,2-4,6-8H2,1H3/b9-5+
InChIKeyNWUNDOSNGCBCFC-WEVVVXLNSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds5

About 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde

1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde (PubChem CID 13218022) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde
PubChem CID13218022
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde
SMILESCCO/C=C/CC1(C=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-2-15-9-5-8-12(10-13)7-4-3-6-11(12)14/h5,9-10H,2-4,6-8H2,1H3/b9-5+
InChIKeyNWUNDOSNGCBCFC-WEVVVXLNSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde (CID 13218022) is 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde is CCO/C=C/CC1(C=O)CCCCC1=O.
What is the InChIKey of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is NWUNDOSNGCBCFC-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-9-5-8-12(10-13)7-4-3-6-11(12)14/h5,9-10H,2-4,6-8H2,1H3/b9-5+.
What are the key properties of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde?
1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 13218022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).