methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate

C20H26O4 — CID 144568962

IUPACmethyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate
SMILESCOCCOC1=CCC(C2C=CC(/C=C/C(=O)OC)=CC2)C=C1C
InChIInChI=1S/C20H26O4/c1-15-14-18(9-10-19(15)24-13-12-22-2)17-7-4-16(5-8-17)6-11-20(21)23-3/h4-7,10-11,14,17-18H,8-9,12-13H2,1-3H3/b11-6+
InChIKeyPHMSHGUPGSYMOU-IZZDOVSWSA-N
MW330.42 g/mol
LogP3.73
Rot. Bonds7

About methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate

methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate (PubChem CID 144568962) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate
PubChem CID144568962
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namemethyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate
SMILESCOCCOC1=CCC(C2C=CC(/C=C/C(=O)OC)=CC2)C=C1C
InChIInChI=1S/C20H26O4/c1-15-14-18(9-10-19(15)24-13-12-22-2)17-7-4-16(5-8-17)6-11-20(21)23-3/h4-7,10-11,14,17-18H,8-9,12-13H2,1-3H3/b11-6+
InChIKeyPHMSHGUPGSYMOU-IZZDOVSWSA-N
XLogP3.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate (CID 144568962) is methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate is COCCOC1=CCC(C2C=CC(/C=C/C(=O)OC)=CC2)C=C1C.
What is the InChIKey of methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate?
The InChIKey is PHMSHGUPGSYMOU-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H26O4/c1-15-14-18(9-10-19(15)24-13-12-22-2)17-7-4-16(5-8-17)6-11-20(21)23-3/h4-7,10-11,14,17-18H,8-9,12-13H2,1-3H3/b11-6+.
What are the key properties of methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate?
methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-(2-methoxyethoxy)-3-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 144568962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).