4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one

C13H20O3 — CID 11106996

IUPAC4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(CCOCOC)C=CC(=O)CC1
InChIInChI=1S/C13H20O3/c1-3-6-13(9-10-16-11-15-2)7-4-12(14)5-8-13/h3-4,7H,1,5-6,8-11H2,2H3
InChIKeyOBBRWZYZCUWJHQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds7

About 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one

4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 11106996) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID11106996
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(CCOCOC)C=CC(=O)CC1
InChIInChI=1S/C13H20O3/c1-3-6-13(9-10-16-11-15-2)7-4-12(14)5-8-13/h3-4,7H,1,5-6,8-11H2,2H3
InChIKeyOBBRWZYZCUWJHQ-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one (CID 11106996) is 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one is C=CCC1(CCOCOC)C=CC(=O)CC1.
What is the InChIKey of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is OBBRWZYZCUWJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-6-13(9-10-16-11-15-2)7-4-12(14)5-8-13/h3-4,7H,1,5-6,8-11H2,2H3.
What are the key properties of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 11106996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).