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

C14H20O4 — CID 10999529

IUPAC2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CCOCOC)C=CC(=O)C(OC)=C1
InChIInChI=1S/C14H20O4/c1-4-6-14(8-9-18-11-16-2)7-5-12(15)13(10-14)17-3/h4-5,7,10H,1,6,8-9,11H2,2-3H3
InChIKeyZQRIOPVQUVXLEC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds8

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

2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 10999529) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID10999529
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CCOCOC)C=CC(=O)C(OC)=C1
InChIInChI=1S/C14H20O4/c1-4-6-14(8-9-18-11-16-2)7-5-12(15)13(10-14)17-3/h4-5,7,10H,1,6,8-9,11H2,2-3H3
InChIKeyZQRIOPVQUVXLEC-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 10999529) is 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(CCOCOC)C=CC(=O)C(OC)=C1.
What is the InChIKey of 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is ZQRIOPVQUVXLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-6-14(8-9-18-11-16-2)7-5-12(15)13(10-14)17-3/h4-5,7,10H,1,6,8-9,11H2,2-3H3.
What are the key properties of 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10999529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).