4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one

C13H18O3 — CID 86198861

IUPAC4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CCOCOC)C=CC(=O)C=C1
InChIInChI=1S/C13H18O3/c1-3-6-13(9-10-16-11-15-2)7-4-12(14)5-8-13/h3-5,7-8H,1,6,9-11H2,2H3
InChIKeyMRWHGNMBFQFYAI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds7

About 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one

4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 86198861) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID86198861
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CCOCOC)C=CC(=O)C=C1
InChIInChI=1S/C13H18O3/c1-3-6-13(9-10-16-11-15-2)7-4-12(14)5-8-13/h3-5,7-8H,1,6,9-11H2,2H3
InChIKeyMRWHGNMBFQFYAI-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
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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Related Compounds

4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
(3e)-6-Methyl-5-(2-methoxymethyloxyethyl)-3,6-heptadien-2-one
CID 129745917
4-[2-(Methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one
CID 10967305
2-Methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 10999529
4-(Methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 11031043
4-(Methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 11085393
4-(1,3-Dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 102160511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 86198861) is 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(CCOCOC)C=CC(=O)C=C1.
What is the InChIKey of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is MRWHGNMBFQFYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-6-13(9-10-16-11-15-2)7-4-12(14)5-8-13/h3-5,7-8H,1,6,9-11H2,2H3.
What are the key properties of 4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.25, 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-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 86198861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).