methyl (E)-3-(oxepin-4-yl)prop-2-enoate

C10H10O3 — CID 134915273

IUPACmethyl (E)-3-(oxepin-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=COC=C1
InChIInChI=1S/C10H10O3/c1-12-10(11)5-4-9-3-2-7-13-8-6-9/h2-8H,1H3/b5-4+
InChIKeyLSRILLJCJATSQC-SNAWJCMRSA-N
MW178.19 g/mol
LogP1.70
Rot. Bonds2

About methyl (E)-3-(oxepin-4-yl)prop-2-enoate

methyl (E)-3-(oxepin-4-yl)prop-2-enoate (PubChem CID 134915273) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl (E)-3-(oxepin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(oxepin-4-yl)prop-2-enoate
PubChem CID134915273
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namemethyl (E)-3-(oxepin-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=COC=C1
InChIInChI=1S/C10H10O3/c1-12-10(11)5-4-9-3-2-7-13-8-6-9/h2-8H,1H3/b5-4+
InChIKeyLSRILLJCJATSQC-SNAWJCMRSA-N
XLogP1.70
TPSA35.53 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 ≤ 51.70
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-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
methyl (E)-3-(furan-3-yl)prop-2-enoate
CID 10441877
CID 160615105
CID 160615105
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate
CID 13395791
methyl 3-(2,6-diethyl-4-methylphenyl)prop-2-enoate
CID 169479333
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-pyrimidin-5-ylprop-2-enoate
CID 18470237

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(oxepin-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(oxepin-4-yl)prop-2-enoate (CID 134915273) is methyl (E)-3-(oxepin-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(oxepin-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(oxepin-4-yl)prop-2-enoate is COC(=O)/C=C/C1=CC=COC=C1.
What is the InChIKey of methyl (E)-3-(oxepin-4-yl)prop-2-enoate?
The InChIKey is LSRILLJCJATSQC-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10O3/c1-12-10(11)5-4-9-3-2-7-13-8-6-9/h2-8H,1H3/b5-4+.
What are the key properties of methyl (E)-3-(oxepin-4-yl)prop-2-enoate?
methyl (E)-3-(oxepin-4-yl)prop-2-enoate has a molecular weight of 178.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(oxepin-4-yl)prop-2-enoate is sourced from PubChem (CID 134915273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).