1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate

C26H50O4 — CID 91693442

IUPAC1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C26H50O4/c1-8-11-12-13-14-15-16-17-18-19-29-23(27)26(9-2,10-3)24(28)30-21-22(4)20-25(5,6)7/h22H,8-21H2,1-7H3
InChIKeySQGBMJRUOCXPNV-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.48
Rot. Bonds17

About 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate

1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate (PubChem CID 91693442) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate
PubChem CID91693442
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C26H50O4/c1-8-11-12-13-14-15-16-17-18-19-29-23(27)26(9-2,10-3)24(28)30-21-22(4)20-25(5,6)7/h22H,8-21H2,1-7H3
InChIKeySQGBMJRUOCXPNV-UHFFFAOYSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.48
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

dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate
CID 91709286
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate (CID 91693442) is 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate is CCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate?
The InChIKey is SQGBMJRUOCXPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-8-11-12-13-14-15-16-17-18-19-29-23(27)26(9-2,10-3)24(28)30-21-22(4)20-25(5,6)7/h22H,8-21H2,1-7H3.
What are the key properties of 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate?
1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91693442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).