1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate

C13H22O4 — CID 11139298

IUPAC1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate
SMILESC/C=C(\CC(CCC)C(=O)OC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-8-11(12(14)16-4)9-10(6-2)13(15)17-7-3/h6,11H,5,7-9H2,1-4H3/b10-6+
InChIKeyVKFXWFBSLDBLAA-UXBLZVDNSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds7

About 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate

1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate (PubChem CID 11139298) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate
PubChem CID11139298
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate
SMILESC/C=C(\CC(CCC)C(=O)OC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-8-11(12(14)16-4)9-10(6-2)13(15)17-7-3/h6,11H,5,7-9H2,1-4H3/b10-6+
InChIKeyVKFXWFBSLDBLAA-UXBLZVDNSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
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

dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate
CID 129364260
dimethyl (2Z,4S)-2-ethylidene-4-pentylpentanedioate
CID 129364259
dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
CID 129383009
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
methyl 2-(aminomethyl)pentanoate
CID 65220226
methyl 4-oxo-2-propyltridecanoate
CID 123983660
methyl 2-propyltetradecanoate
CID 174361538
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate (CID 11139298) is 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate is C/C=C(\CC(CCC)C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate?
The InChIKey is VKFXWFBSLDBLAA-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-8-11(12(14)16-4)9-10(6-2)13(15)17-7-3/h6,11H,5,7-9H2,1-4H3/b10-6+.
What are the key properties of 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate?
1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate is sourced from PubChem (CID 11139298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).