5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde

C13H20O4 — CID 91051973

IUPAC5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
SMILESCOCOCCC1(C)CC(C=O)C(=O)C=C1C
InChIInChI=1S/C13H20O4/c1-10-6-12(15)11(8-14)7-13(10,2)4-5-17-9-16-3/h6,8,11H,4-5,7,9H2,1-3H3
InChIKeyUWEADUMSOODROP-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.74
Rot. Bonds6

About 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde

5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde (PubChem CID 91051973) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
PubChem CID91051973
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
SMILESCOCOCCC1(C)CC(C=O)C(=O)C=C1C
InChIInChI=1S/C13H20O4/c1-10-6-12(15)11(8-14)7-13(10,2)4-5-17-9-16-3/h6,8,11H,4-5,7,9H2,1-3H3
InChIKeyUWEADUMSOODROP-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde (CID 91051973) is 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde is COCOCCC1(C)CC(C=O)C(=O)C=C1C.
What is the InChIKey of 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
The InChIKey is UWEADUMSOODROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10-6-12(15)11(8-14)7-13(10,2)4-5-17-9-16-3/h6,8,11H,4-5,7,9H2,1-3H3.
What are the key properties of 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde has a molecular weight of 240.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 91051973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).