ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate

C11H18O4 — CID 16663499

IUPACethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\C1COC(C)(C)OC1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)6-5-9-7-14-11(2,3)15-8-9/h5-6,9H,4,7-8H2,1-3H3/b6-5-
InChIKeyPYTUHSZJDMXFHR-WAYWQWQTSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds3

About ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate

ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate (PubChem CID 16663499) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate
PubChem CID16663499
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\C1COC(C)(C)OC1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)6-5-9-7-14-11(2,3)15-8-9/h5-6,9H,4,7-8H2,1-3H3/b6-5-
InChIKeyPYTUHSZJDMXFHR-WAYWQWQTSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5,5-diethoxy-2-pentenoate
CID 85440878
Fumaric acid, cis-hex-3-enyl isobutyl ester
CID 91697839
Fumaric acid, isobutyl trans-hex-3-enyl ester
CID 91697840
ethyl (E)-4-((ethoxycarbonyl)oxy)pent-2-enoate
CID 10856891
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate
CID 15383233
ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
CID 15695835
Methyl 1,5-dioxaspiro[5.6]dodeca-7,9,11-triene-9-carboxylate
CID 92019824
ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate
CID 101254295
methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate
CID 102452388
methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
CID 134860775
ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
CID 134890030

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate (CID 16663499) is ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate is CCOC(=O)/C=C\C1COC(C)(C)OC1.
What is the InChIKey of ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate?
The InChIKey is PYTUHSZJDMXFHR-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-10(12)6-5-9-7-14-11(2,3)15-8-9/h5-6,9H,4,7-8H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate?
ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate is sourced from PubChem (CID 16663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).