2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde

C13H20O2 — CID 13111970

IUPAC2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde
SMILESC=CC(OCC)C1=C(C=O)CCCC1C
InChIInChI=1S/C13H20O2/c1-4-12(15-5-2)13-10(3)7-6-8-11(13)9-14/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyIRSAWFWMDUGQRU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds5

About 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde

2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde (PubChem CID 13111970) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde
PubChem CID13111970
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde
SMILESC=CC(OCC)C1=C(C=O)CCCC1C
InChIInChI=1S/C13H20O2/c1-4-12(15-5-2)13-10(3)7-6-8-11(13)9-14/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyIRSAWFWMDUGQRU-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde (CID 13111970) is 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde is C=CC(OCC)C1=C(C=O)CCCC1C.
What is the InChIKey of 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde?
The InChIKey is IRSAWFWMDUGQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-12(15-5-2)13-10(3)7-6-8-11(13)9-14/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde?
2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 13111970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).