methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate

C16H22O4 — CID 11265908

IUPACmethyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate
SMILESCOC(=O)CC/C=C/CCc1cccc(OC)c1OC
InChIInChI=1S/C16H22O4/c1-18-14-11-8-10-13(16(14)20-3)9-6-4-5-7-12-15(17)19-2/h4-5,8,10-11H,6-7,9,12H2,1-3H3/b5-4+
InChIKeyLOCKVULALBPESI-SNAWJCMRSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds8

About methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate

methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate (PubChem CID 11265908) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate
PubChem CID11265908
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate
SMILESCOC(=O)CC/C=C/CCc1cccc(OC)c1OC
InChIInChI=1S/C16H22O4/c1-18-14-11-8-10-13(16(14)20-3)9-6-4-5-7-12-15(17)19-2/h4-5,8,10-11H,6-7,9,12H2,1-3H3/b5-4+
InChIKeyLOCKVULALBPESI-SNAWJCMRSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
CID 67393300
trimethylsilyl 2-(2,3-dimethoxyphenyl)acetate
CID 553370
dimethyl (E)-oct-4-enedioate
CID 15585051
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
methyl 3-[3-(2,3-dimethoxyphenyl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 47019238
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
3-(2,3-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483500
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
3-(2,3-dimethoxyphenyl)-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 9428782

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate?
The IUPAC name of methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate (CID 11265908) is methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate.
What is the SMILES notation for methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate?
The canonical SMILES for methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate is COC(=O)CC/C=C/CCc1cccc(OC)c1OC.
What is the InChIKey of methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate?
The InChIKey is LOCKVULALBPESI-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22O4/c1-18-14-11-8-10-13(16(14)20-3)9-6-4-5-7-12-15(17)19-2/h4-5,8,10-11H,6-7,9,12H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate?
methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate is sourced from PubChem (CID 11265908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).