diethyl 2-undecan-3-ylpropanedioate

C18H34O4 — CID 18791926

IUPACdiethyl 2-undecan-3-ylpropanedioate
SMILESCCCCCCCCC(CC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-5-9-10-11-12-13-14-15(6-2)16(17(19)21-7-3)18(20)22-8-4/h15-16H,5-14H2,1-4H3
InChIKeySOQWDVUGWKTTLV-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.51
Rot. Bonds13

About diethyl 2-undecan-3-ylpropanedioate

diethyl 2-undecan-3-ylpropanedioate (PubChem CID 18791926) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is diethyl 2-undecan-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-undecan-3-ylpropanedioate
PubChem CID18791926
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namediethyl 2-undecan-3-ylpropanedioate
SMILESCCCCCCCCC(CC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-5-9-10-11-12-13-14-15(6-2)16(17(19)21-7-3)18(20)22-8-4/h15-16H,5-14H2,1-4H3
InChIKeySOQWDVUGWKTTLV-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.51
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-undecan-3-ylpropanedioate?
The IUPAC name of diethyl 2-undecan-3-ylpropanedioate (CID 18791926) is diethyl 2-undecan-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-undecan-3-ylpropanedioate?
The canonical SMILES for diethyl 2-undecan-3-ylpropanedioate is CCCCCCCCC(CC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-undecan-3-ylpropanedioate?
The InChIKey is SOQWDVUGWKTTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-9-10-11-12-13-14-15(6-2)16(17(19)21-7-3)18(20)22-8-4/h15-16H,5-14H2,1-4H3.
What are the key properties of diethyl 2-undecan-3-ylpropanedioate?
diethyl 2-undecan-3-ylpropanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.51, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-undecan-3-ylpropanedioate is sourced from PubChem (CID 18791926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).