methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate

C10H10O3 — CID 134989241

IUPACmethyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC2OC2C=C1
InChIInChI=1S/C10H10O3/c1-12-10(11)5-3-7-2-4-8-9(6-7)13-8/h2-6,8-9H,1H3/b5-3+
InChIKeyBYDQDFLSBGROLB-HWKANZROSA-N
MW178.19 g/mol
LogP0.98
Rot. Bonds2

About methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate

methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate (PubChem CID 134989241) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate
PubChem CID134989241
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namemethyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC2OC2C=C1
InChIInChI=1S/C10H10O3/c1-12-10(11)5-3-7-2-4-8-9(6-7)13-8/h2-6,8-9H,1H3/b5-3+
InChIKeyBYDQDFLSBGROLB-HWKANZROSA-N
XLogP0.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate (CID 134989241) is methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate is COC(=O)/C=C/C1=CC2OC2C=C1.
What is the InChIKey of methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate?
The InChIKey is BYDQDFLSBGROLB-HWKANZROSA-N. The full InChI is InChI=1S/C10H10O3/c1-12-10(11)5-3-7-2-4-8-9(6-7)13-8/h2-6,8-9H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate?
methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate has a molecular weight of 178.19 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate is sourced from PubChem (CID 134989241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).