ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate

C12H18O5 — CID 87596957

IUPACethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate
SMILESC=CCO/C(C(=O)OCC)=C(\CC)OC(C)=O
InChIInChI=1S/C12H18O5/c1-5-8-16-11(12(14)15-7-3)10(6-2)17-9(4)13/h5H,1,6-8H2,2-4H3/b11-10+
InChIKeyMLGSDDITRDMQPU-ZHACJKMWSA-N
MW242.27 g/mol
LogP1.94
Rot. Bonds7

About ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate

ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate (PubChem CID 87596957) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate
PubChem CID87596957
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate
SMILESC=CCO/C(C(=O)OCC)=C(\CC)OC(C)=O
InChIInChI=1S/C12H18O5/c1-5-8-16-11(12(14)15-7-3)10(6-2)17-9(4)13/h5H,1,6-8H2,2-4H3/b11-10+
InChIKeyMLGSDDITRDMQPU-ZHACJKMWSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;prop-2-enyl acetate
CID 118347758
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
propan-2-one;prop-2-enyl propanoate
CID 174904905
prop-2-enyl 2-methylidenebutanoate
CID 12684713
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
prop-2-enyl (Z)-3-acetyloxybut-2-enoate
CID 20836239
diethyl oxalate;ethyl acetate
CID 160900883
azane;prop-2-enyl propanoate
CID 87729437
chloroethene;ethyl acetate
CID 19771492
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate?
The IUPAC name of ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate (CID 87596957) is ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate.
What is the SMILES notation for ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate?
The canonical SMILES for ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate is C=CCO/C(C(=O)OCC)=C(\CC)OC(C)=O.
What is the InChIKey of ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate?
The InChIKey is MLGSDDITRDMQPU-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-8-16-11(12(14)15-7-3)10(6-2)17-9(4)13/h5H,1,6-8H2,2-4H3/b11-10+.
What are the key properties of ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate?
ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-acetyloxy-2-prop-2-enoxypent-2-enoate is sourced from PubChem (CID 87596957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).