bis(ethyl 2-methylidenebutanoate);propanedioic acid

C17H28O8 — CID 87587562

IUPACbis(ethyl 2-methylidenebutanoate);propanedioic acid
SMILESC=C(CC)C(=O)OCC.C=C(CC)C(=O)OCC.O=C(O)CC(=O)O
InChIInChI=1S/2C7H12O2.C3H4O4/c2*1-4-6(3)7(8)9-5-2;4-2(5)1-3(6)7/h2*3-5H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyFNZWJMNPAZCHAD-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.58
Rot. Bonds8

About bis(ethyl 2-methylidenebutanoate);propanedioic acid

bis(ethyl 2-methylidenebutanoate);propanedioic acid (PubChem CID 87587562) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is bis(ethyl 2-methylidenebutanoate);propanedioic acid.

Molecular Properties

Compound Namebis(ethyl 2-methylidenebutanoate);propanedioic acid
PubChem CID87587562
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namebis(ethyl 2-methylidenebutanoate);propanedioic acid
SMILESC=C(CC)C(=O)OCC.C=C(CC)C(=O)OCC.O=C(O)CC(=O)O
InChIInChI=1S/2C7H12O2.C3H4O4/c2*1-4-6(3)7(8)9-5-2;4-2(5)1-3(6)7/h2*3-5H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyFNZWJMNPAZCHAD-UHFFFAOYSA-N
XLogP2.58
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
(3-ethoxy-3-oxoprop-1-en-2-yl) 2-methylidenebutanoate
CID 67864826
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
diethyl 2-methylidenepropanedioate;mercury
CID 174815236

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-methylidenebutanoate);propanedioic acid?
The IUPAC name of bis(ethyl 2-methylidenebutanoate);propanedioic acid (CID 87587562) is bis(ethyl 2-methylidenebutanoate);propanedioic acid.
What is the SMILES notation for bis(ethyl 2-methylidenebutanoate);propanedioic acid?
The canonical SMILES for bis(ethyl 2-methylidenebutanoate);propanedioic acid is C=C(CC)C(=O)OCC.C=C(CC)C(=O)OCC.O=C(O)CC(=O)O.
What is the InChIKey of bis(ethyl 2-methylidenebutanoate);propanedioic acid?
The InChIKey is FNZWJMNPAZCHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2.C3H4O4/c2*1-4-6(3)7(8)9-5-2;4-2(5)1-3(6)7/h2*3-5H2,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of bis(ethyl 2-methylidenebutanoate);propanedioic acid?
bis(ethyl 2-methylidenebutanoate);propanedioic acid has a molecular weight of 360.40 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-methylidenebutanoate);propanedioic acid is sourced from PubChem (CID 87587562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).