methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate

C17H22O5 — CID 72616107

IUPACmethyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1OCCOC1CCCCO1
InChIInChI=1S/C17H22O5/c1-19-16(18)10-9-14-6-2-3-7-15(14)20-12-13-22-17-8-4-5-11-21-17/h2-3,6-7,9-10,17H,4-5,8,11-13H2,1H3
InChIKeyJPHOJMXPWTVMRF-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.79
Rot. Bonds7

About methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate

methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate (PubChem CID 72616107) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
PubChem CID72616107
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1OCCOC1CCCCO1
InChIInChI=1S/C17H22O5/c1-19-16(18)10-9-14-6-2-3-7-15(14)20-12-13-22-17-8-4-5-11-21-17/h2-3,6-7,9-10,17H,4-5,8,11-13H2,1H3
InChIKeyJPHOJMXPWTVMRF-UHFFFAOYSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate (CID 72616107) is methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccccc1OCCOC1CCCCO1.
What is the InChIKey of methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate?
The InChIKey is JPHOJMXPWTVMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-19-16(18)10-9-14-6-2-3-7-15(14)20-12-13-22-17-8-4-5-11-21-17/h2-3,6-7,9-10,17H,4-5,8,11-13H2,1H3.
What are the key properties of methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate?
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 72616107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).