ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate

C14H22O5 — CID 142150182

IUPACethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)CC1CC(OC(C)=O)CCO1
InChIInChI=1S/C14H22O5/c1-4-17-14(16)8-10(2)7-13-9-12(5-6-18-13)19-11(3)15/h8,12-13H,4-7,9H2,1-3H3/b10-8-
InChIKeyFFEDSHQDHQFCBM-NTMALXAHSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds5

About ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate

ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate (PubChem CID 142150182) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate
PubChem CID142150182
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)CC1CC(OC(C)=O)CCO1
InChIInChI=1S/C14H22O5/c1-4-17-14(16)8-10(2)7-13-9-12(5-6-18-13)19-11(3)15/h8,12-13H,4-7,9H2,1-3H3/b10-8-
InChIKeyFFEDSHQDHQFCBM-NTMALXAHSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
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

(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid
CID 167512910
ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate
CID 143554049
[(2R,4S)-2-methoxyoxan-4-yl] acetate
CID 153373300
[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate
CID 146384345
[3-(2-oxopropyl)cyclopentyl] acetate
CID 71394247
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate
CID 127260731
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl (Z)-3-methylundec-2-enoate
CID 89095878

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate (CID 142150182) is ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate is CCOC(=O)/C=C(/C)CC1CC(OC(C)=O)CCO1.
What is the InChIKey of ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate?
The InChIKey is FFEDSHQDHQFCBM-NTMALXAHSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-17-14(16)8-10(2)7-13-9-12(5-6-18-13)19-11(3)15/h8,12-13H,4-7,9H2,1-3H3/b10-8-.
What are the key properties of ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate?
ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 142150182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).