carbonic acid;bis(diethyl 2-ethylidenebutanedioate)

C21H34O11 — CID 175387869

IUPACcarbonic acid;bis(diethyl 2-ethylidenebutanedioate)
SMILESCC=C(CC(=O)OCC)C(=O)OCC.CC=C(CC(=O)OCC)C(=O)OCC.O=C(O)O
InChIInChI=1S/2C10H16O4.CH2O3/c2*1-4-8(10(12)14-6-3)7-9(11)13-5-2;2-1(3)4/h2*4H,5-7H2,1-3H3;(H2,2,3,4)
InChIKeyOKORBPXDFJZPFK-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.12
Rot. Bonds10

About carbonic acid;bis(diethyl 2-ethylidenebutanedioate)

carbonic acid;bis(diethyl 2-ethylidenebutanedioate) (PubChem CID 175387869) has the molecular formula C21H34O11 and a molecular weight of 462.49 g/mol. Its IUPAC name is carbonic acid;bis(diethyl 2-ethylidenebutanedioate).

Molecular Properties

Compound Namecarbonic acid;bis(diethyl 2-ethylidenebutanedioate)
PubChem CID175387869
Molecular FormulaC21H34O11
Molecular Weight462.49 g/mol
Exact Mass462.21
IUPAC Namecarbonic acid;bis(diethyl 2-ethylidenebutanedioate)
SMILESCC=C(CC(=O)OCC)C(=O)OCC.CC=C(CC(=O)OCC)C(=O)OCC.O=C(O)O
InChIInChI=1S/2C10H16O4.CH2O3/c2*1-4-8(10(12)14-6-3)7-9(11)13-5-2;2-1(3)4/h2*4H,5-7H2,1-3H3;(H2,2,3,4)
InChIKeyOKORBPXDFJZPFK-UHFFFAOYSA-N
XLogP3.12
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze carbonic acid;bis(diethyl 2-ethylidenebutanedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
CID 155928082
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(diethyl 2-ethylidenebutanedioate)?
The IUPAC name of carbonic acid;bis(diethyl 2-ethylidenebutanedioate) (CID 175387869) is carbonic acid;bis(diethyl 2-ethylidenebutanedioate).
What is the SMILES notation for carbonic acid;bis(diethyl 2-ethylidenebutanedioate)?
The canonical SMILES for carbonic acid;bis(diethyl 2-ethylidenebutanedioate) is CC=C(CC(=O)OCC)C(=O)OCC.CC=C(CC(=O)OCC)C(=O)OCC.O=C(O)O.
What is the InChIKey of carbonic acid;bis(diethyl 2-ethylidenebutanedioate)?
The InChIKey is OKORBPXDFJZPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O4.CH2O3/c2*1-4-8(10(12)14-6-3)7-9(11)13-5-2;2-1(3)4/h2*4H,5-7H2,1-3H3;(H2,2,3,4).
What are the key properties of carbonic acid;bis(diethyl 2-ethylidenebutanedioate)?
carbonic acid;bis(diethyl 2-ethylidenebutanedioate) has a molecular weight of 462.49 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(diethyl 2-ethylidenebutanedioate) is sourced from PubChem (CID 175387869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).