ethyl (Z)-4-(diethoxymethyl)hex-4-enoate

C13H24O4 — CID 24977307

IUPACethyl (Z)-4-(diethoxymethyl)hex-4-enoate
SMILESC/C=C(/CCC(=O)OCC)C(OCC)OCC
InChIInChI=1S/C13H24O4/c1-5-11(9-10-12(14)15-6-2)13(16-7-3)17-8-4/h5,13H,6-10H2,1-4H3/b11-5-
InChIKeyLNRXTEMECAJNKJ-WZUFQYTHSA-N
MW244.33 g/mol
LogP2.68
Rot. Bonds9

About ethyl (Z)-4-(diethoxymethyl)hex-4-enoate

ethyl (Z)-4-(diethoxymethyl)hex-4-enoate (PubChem CID 24977307) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl (Z)-4-(diethoxymethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(diethoxymethyl)hex-4-enoate
PubChem CID24977307
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl (Z)-4-(diethoxymethyl)hex-4-enoate
SMILESC/C=C(/CCC(=O)OCC)C(OCC)OCC
InChIInChI=1S/C13H24O4/c1-5-11(9-10-12(14)15-6-2)13(16-7-3)17-8-4/h5,13H,6-10H2,1-4H3/b11-5-
InChIKeyLNRXTEMECAJNKJ-WZUFQYTHSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl (E)-4-ethylhex-4-enoate
CID 25229380
ethyl 5-amino-4-oxohexanoate
CID 76602913
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl 3-iodopropanoate
CID 10911297
4-O-ethyl 1-O-methyl butanedioate
CID 522068
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
diethyl 4-iodoheptanedioate
CID 102577942
ethyl 5-butan-2-yloxy-4-oxopentanoate
CID 103484916

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(diethoxymethyl)hex-4-enoate?
The IUPAC name of ethyl (Z)-4-(diethoxymethyl)hex-4-enoate (CID 24977307) is ethyl (Z)-4-(diethoxymethyl)hex-4-enoate.
What is the SMILES notation for ethyl (Z)-4-(diethoxymethyl)hex-4-enoate?
The canonical SMILES for ethyl (Z)-4-(diethoxymethyl)hex-4-enoate is C/C=C(/CCC(=O)OCC)C(OCC)OCC.
What is the InChIKey of ethyl (Z)-4-(diethoxymethyl)hex-4-enoate?
The InChIKey is LNRXTEMECAJNKJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-11(9-10-12(14)15-6-2)13(16-7-3)17-8-4/h5,13H,6-10H2,1-4H3/b11-5-.
What are the key properties of ethyl (Z)-4-(diethoxymethyl)hex-4-enoate?
ethyl (Z)-4-(diethoxymethyl)hex-4-enoate has a molecular weight of 244.33 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(diethoxymethyl)hex-4-enoate is sourced from PubChem (CID 24977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).