methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate

C13H14O6 — CID 56612867

IUPACmethyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2OOCCOO2)cc1
InChIInChI=1S/C13H14O6/c1-15-12(14)7-4-10-2-5-11(6-3-10)13-18-16-8-9-17-19-13/h2-7,13H,8-9H2,1H3
InChIKeyYBFAPYBDWPSTCA-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.78
Rot. Bonds3

About methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate

methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate (PubChem CID 56612867) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate
PubChem CID56612867
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2OOCCOO2)cc1
InChIInChI=1S/C13H14O6/c1-15-12(14)7-4-10-2-5-11(6-3-10)13-18-16-8-9-17-19-13/h2-7,13H,8-9H2,1H3
InChIKeyYBFAPYBDWPSTCA-UHFFFAOYSA-N
XLogP1.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-(4-trimethylsilyloxyphenyl)prop-2-enoate
CID 5377244
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate (CID 56612867) is methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C2OOCCOO2)cc1.
What is the InChIKey of methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate?
The InChIKey is YBFAPYBDWPSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-15-12(14)7-4-10-2-5-11(6-3-10)13-18-16-8-9-17-19-13/h2-7,13H,8-9H2,1H3.
What are the key properties of methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate?
methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate has a molecular weight of 266.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,2,4,5-tetraoxepan-3-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 56612867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).