5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate

C9H12O4 — CID 173366689

IUPAC5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
SMILESC=C(C=CC(=O)OC)C(=O)OCC
InChIInChI=1S/C9H12O4/c1-4-13-9(11)7(2)5-6-8(10)12-3/h5-6H,2,4H2,1,3H3
InChIKeyNYQMHISBPHINJD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds4

About 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate

5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate (PubChem CID 173366689) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
PubChem CID173366689
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
SMILESC=C(C=CC(=O)OC)C(=O)OCC
InChIInChI=1S/C9H12O4/c1-4-13-9(11)7(2)5-6-8(10)12-3/h5-6H,2,4H2,1,3H3
InChIKeyNYQMHISBPHINJD-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3Z)-5-hydrazinyl-2-methylidenehexa-3,5-dienoate
CID 143114007
ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
CID 89180128
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
CID 134993328
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
CID 140963717
1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 173357948
dimethyl (Z)-but-2-enedioate;triethoxysilane
CID 174885500
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate
CID 146407574
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate (CID 173366689) is 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate is C=C(C=CC(=O)OC)C(=O)OCC.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate?
The InChIKey is NYQMHISBPHINJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-13-9(11)7(2)5-6-8(10)12-3/h5-6H,2,4H2,1,3H3.
What are the key properties of 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate?
5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate has a molecular weight of 184.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate is sourced from PubChem (CID 173366689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).