anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate

C18H20O3 — CID 145193070

IUPACanisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC2CC2C=C1.COc1ccccc1
InChIInChI=1S/C11H12O2.C7H8O/c1-13-11(12)5-3-8-2-4-9-7-10(9)6-8;1-8-7-5-3-2-4-6-7/h2-6,9-10H,7H2,1H3;2-6H,1H3/b5-3+;
InChIKeyGKXMGECZGSREJB-WGCWOXMQSA-N
MW284.36 g/mol
LogP3.54
Rot. Bonds3

About anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate

anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate (PubChem CID 145193070) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate.

Molecular Properties

Compound Nameanisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate
PubChem CID145193070
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Nameanisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC2CC2C=C1.COc1ccccc1
InChIInChI=1S/C11H12O2.C7H8O/c1-13-11(12)5-3-8-2-4-9-7-10(9)6-8;1-8-7-5-3-2-4-6-7/h2-6,9-10H,7H2,1H3;2-6H,1H3/b5-3+;
InChIKeyGKXMGECZGSREJB-WGCWOXMQSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[2-[4-(4-methoxyphenoxy)phenoxy]phenyl]prop-2-enoate
CID 73427465
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
anisole;ethane;propan-2-one
CID 164986667
methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
CID 122392377
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
3-bicyclo[4.1.0]hepta-2,4-dienyl(phenyl)methanone
CID 143087157

Frequently Asked Questions

What is the IUPAC name of anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate?
The IUPAC name of anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate (CID 145193070) is anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate.
What is the SMILES notation for anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate?
The canonical SMILES for anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate is COC(=O)/C=C/C1=CC2CC2C=C1.COc1ccccc1.
What is the InChIKey of anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate?
The InChIKey is GKXMGECZGSREJB-WGCWOXMQSA-N. The full InChI is InChI=1S/C11H12O2.C7H8O/c1-13-11(12)5-3-8-2-4-9-7-10(9)6-8;1-8-7-5-3-2-4-6-7/h2-6,9-10H,7H2,1H3;2-6H,1H3/b5-3+;.
What are the key properties of anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate?
anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;methyl (E)-3-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enoate is sourced from PubChem (CID 145193070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).