(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate

C16H18O5 — CID 25172089

IUPAC(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
SMILESCCC1(COC(=O)/C=C/c2ccccc2)COC(=O)OC1
InChIInChI=1S/C16H18O5/c1-2-16(11-20-15(18)21-12-16)10-19-14(17)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/b9-8+
InChIKeyAPSINLVKRINYET-CMDGGOBGSA-N
MW290.31 g/mol
LogP2.81
Rot. Bonds5

About (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate

(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 25172089) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
PubChem CID25172089
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
SMILESCCC1(COC(=O)/C=C/c2ccccc2)COC(=O)OC1
InChIInChI=1S/C16H18O5/c1-2-16(11-20-15(18)21-12-16)10-19-14(17)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/b9-8+
InChIKeyAPSINLVKRINYET-CMDGGOBGSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
1-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 89174505
[9-(3-phenylprop-2-enoyloxymethyl)fluoren-9-yl]methyl 3-phenylprop-2-enoate
CID 66896982
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate (CID 25172089) is (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate is CCC1(COC(=O)/C=C/c2ccccc2)COC(=O)OC1.
What is the InChIKey of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is APSINLVKRINYET-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18O5/c1-2-16(11-20-15(18)21-12-16)10-19-14(17)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/b9-8+.
What are the key properties of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate?
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 290.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25172089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).