diethyl 2-(3-oxododecan-2-yl)propanedioate

C19H34O5 — CID 45382062

IUPACdiethyl 2-(3-oxododecan-2-yl)propanedioate
SMILESCCCCCCCCCC(=O)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O5/c1-5-8-9-10-11-12-13-14-16(20)15(4)17(18(21)23-6-2)19(22)24-7-3/h15,17H,5-14H2,1-4H3
InChIKeyBLWMFKMIAJZVAU-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.07
Rot. Bonds14

About diethyl 2-(3-oxododecan-2-yl)propanedioate

diethyl 2-(3-oxododecan-2-yl)propanedioate (PubChem CID 45382062) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is diethyl 2-(3-oxododecan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-oxododecan-2-yl)propanedioate
PubChem CID45382062
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Namediethyl 2-(3-oxododecan-2-yl)propanedioate
SMILESCCCCCCCCCC(=O)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O5/c1-5-8-9-10-11-12-13-14-16(20)15(4)17(18(21)23-6-2)19(22)24-7-3/h15,17H,5-14H2,1-4H3
InChIKeyBLWMFKMIAJZVAU-UHFFFAOYSA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Diethyl hexylmalonate
CID 79385
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Diethyl tetradecylpropanedioate
CID 252353
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Ethyl 2-acetylnonanoate
CID 98975
Diethyl heptylmalonate
CID 219464
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712
Diethyl dodecylpropanedioate
CID 252349

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxododecan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-oxododecan-2-yl)propanedioate (CID 45382062) is diethyl 2-(3-oxododecan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-oxododecan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-oxododecan-2-yl)propanedioate is CCCCCCCCCC(=O)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-oxododecan-2-yl)propanedioate?
The InChIKey is BLWMFKMIAJZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-5-8-9-10-11-12-13-14-16(20)15(4)17(18(21)23-6-2)19(22)24-7-3/h15,17H,5-14H2,1-4H3.
What are the key properties of diethyl 2-(3-oxododecan-2-yl)propanedioate?
diethyl 2-(3-oxododecan-2-yl)propanedioate has a molecular weight of 342.48 g/mol, XLogP of 4.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxododecan-2-yl)propanedioate is sourced from PubChem (CID 45382062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).