diethyl 2-(2-methylidenedodecyl)propanedioate

C20H36O4 — CID 174668805

IUPACdiethyl 2-(2-methylidenedodecyl)propanedioate
SMILESC=C(CCCCCCCCCC)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-5-8-9-10-11-12-13-14-15-17(4)16-18(19(21)23-6-2)20(22)24-7-3/h18H,4-16H2,1-3H3
InChIKeyFWQLBDIJSNIXBC-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.21
Rot. Bonds15

About diethyl 2-(2-methylidenedodecyl)propanedioate

diethyl 2-(2-methylidenedodecyl)propanedioate (PubChem CID 174668805) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is diethyl 2-(2-methylidenedodecyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylidenedodecyl)propanedioate
PubChem CID174668805
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namediethyl 2-(2-methylidenedodecyl)propanedioate
SMILESC=C(CCCCCCCCCC)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-5-8-9-10-11-12-13-14-15-17(4)16-18(19(21)23-6-2)20(22)24-7-3/h18H,4-16H2,1-3H3
InChIKeyFWQLBDIJSNIXBC-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylidenedodecyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylidenedodecyl)propanedioate (CID 174668805) is diethyl 2-(2-methylidenedodecyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylidenedodecyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylidenedodecyl)propanedioate is C=C(CCCCCCCCCC)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylidenedodecyl)propanedioate?
The InChIKey is FWQLBDIJSNIXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-8-9-10-11-12-13-14-15-17(4)16-18(19(21)23-6-2)20(22)24-7-3/h18H,4-16H2,1-3H3.
What are the key properties of diethyl 2-(2-methylidenedodecyl)propanedioate?
diethyl 2-(2-methylidenedodecyl)propanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylidenedodecyl)propanedioate is sourced from PubChem (CID 174668805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).