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

C24H46O4 — CID 134850621

IUPACdiethyl 2-(3-hexylundecan-2-yl)propanedioate
SMILESCCCCCCCCC(CCCCCC)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H46O4/c1-6-10-12-14-15-17-19-21(18-16-13-11-7-2)20(5)22(23(25)27-8-3)24(26)28-9-4/h20-22H,6-19H2,1-5H3
InChIKeyITSUQHAXKDUTLR-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.70
Rot. Bonds18

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

diethyl 2-(3-hexylundecan-2-yl)propanedioate (PubChem CID 134850621) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is diethyl 2-(3-hexylundecan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-hexylundecan-2-yl)propanedioate
PubChem CID134850621
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namediethyl 2-(3-hexylundecan-2-yl)propanedioate
SMILESCCCCCCCCC(CCCCCC)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H46O4/c1-6-10-12-14-15-17-19-21(18-16-13-11-7-2)20(5)22(23(25)27-8-3)24(26)28-9-4/h20-22H,6-19H2,1-5H3
InChIKeyITSUQHAXKDUTLR-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.70
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-(3-hexylundecan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-hexylundecan-2-yl)propanedioate (CID 134850621) is diethyl 2-(3-hexylundecan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-hexylundecan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-hexylundecan-2-yl)propanedioate is CCCCCCCCC(CCCCCC)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-hexylundecan-2-yl)propanedioate?
The InChIKey is ITSUQHAXKDUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-6-10-12-14-15-17-19-21(18-16-13-11-7-2)20(5)22(23(25)27-8-3)24(26)28-9-4/h20-22H,6-19H2,1-5H3.
What are the key properties of diethyl 2-(3-hexylundecan-2-yl)propanedioate?
diethyl 2-(3-hexylundecan-2-yl)propanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-hexylundecan-2-yl)propanedioate is sourced from PubChem (CID 134850621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).