diethyl 2,2-dihexylpropanedioate

C19H36O4 — CID 599758

IUPACdiethyl 2,2-dihexylpropanedioate
SMILESCCCCCCC(CCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H36O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h5-16H2,1-4H3
InChIKeyPWSLBMVNVSADMI-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds14

About diethyl 2,2-dihexylpropanedioate

diethyl 2,2-dihexylpropanedioate (PubChem CID 599758) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is diethyl 2,2-dihexylpropanedioate.

Molecular Properties

Compound Namediethyl 2,2-dihexylpropanedioate
PubChem CID599758
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namediethyl 2,2-dihexylpropanedioate
SMILESCCCCCCC(CCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H36O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h5-16H2,1-4H3
InChIKeyPWSLBMVNVSADMI-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
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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Related Compounds

Diethyl dibutylmalonate
CID 69000
Pentaerythrityl Tetraisostearate
CID 173849
Neopentyl Glycol Diisostearate
CID 10282874
Pentaerythrityl Tetraisononanoate
CID 17907846
Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester
CID 66164
Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Trimethylolpropane trinonanoate
CID 31351
Trimethylolpropane triheptanoate
CID 66216
Trimethylolpropane tricaprylate
CID 78541
Trimethylolpropane trilaurate
CID 91367

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dihexylpropanedioate?
The IUPAC name of diethyl 2,2-dihexylpropanedioate (CID 599758) is diethyl 2,2-dihexylpropanedioate.
What is the SMILES notation for diethyl 2,2-dihexylpropanedioate?
The canonical SMILES for diethyl 2,2-dihexylpropanedioate is CCCCCCC(CCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-dihexylpropanedioate?
The InChIKey is PWSLBMVNVSADMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h5-16H2,1-4H3.
What are the key properties of diethyl 2,2-dihexylpropanedioate?
diethyl 2,2-dihexylpropanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dihexylpropanedioate is sourced from PubChem (CID 599758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).