methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate

C18H22O5 — CID 44566821

IUPACmethyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O/C=C(\C)CC(=O)C=C(C)C)c(OC)c1
InChIInChI=1S/C18H22O5/c1-12(2)8-15(19)9-13(3)11-23-16-7-6-14(18(20)22-5)10-17(16)21-4/h6-8,10-11H,9H2,1-5H3/b13-11+
InChIKeyKIFOOYAEMUDTLW-ACCUITESSA-N
MW318.37 g/mol
LogP3.69
Rot. Bonds7

About methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate

methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate (PubChem CID 44566821) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate
PubChem CID44566821
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namemethyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O/C=C(\C)CC(=O)C=C(C)C)c(OC)c1
InChIInChI=1S/C18H22O5/c1-12(2)8-15(19)9-13(3)11-23-16-7-6-14(18(20)22-5)10-17(16)21-4/h6-8,10-11H,9H2,1-5H3/b13-11+
InChIKeyKIFOOYAEMUDTLW-ACCUITESSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
CID 15127825
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate (CID 44566821) is methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate is COC(=O)c1ccc(O/C=C(\C)CC(=O)C=C(C)C)c(OC)c1.
What is the InChIKey of methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate?
The InChIKey is KIFOOYAEMUDTLW-ACCUITESSA-N. The full InChI is InChI=1S/C18H22O5/c1-12(2)8-15(19)9-13(3)11-23-16-7-6-14(18(20)22-5)10-17(16)21-4/h6-8,10-11H,9H2,1-5H3/b13-11+.
What are the key properties of methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate?
methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate has a molecular weight of 318.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate is sourced from PubChem (CID 44566821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).