1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate

C20H38O4 — CID 91709569

IUPAC1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)CCCC
InChIInChI=1S/C20H38O4/c1-6-10-12-13-14-16-23-18(21)20(8-3,9-4)19(22)24-17(5)15-11-7-2/h17H,6-16H2,1-5H3
InChIKeyNJJMSTYBUSQGNJ-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds14

About 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate

1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate (PubChem CID 91709569) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
PubChem CID91709569
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)CCCC
InChIInChI=1S/C20H38O4/c1-6-10-12-13-14-16-23-18(21)20(8-3,9-4)19(22)24-17(5)15-11-7-2/h17H,6-16H2,1-5H3
InChIKeyNJJMSTYBUSQGNJ-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
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'}

Analyze 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
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
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-(3-methylpentan-2-yl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91709706
1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate
CID 91707382

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate (CID 91709569) is 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)CCCC.
What is the InChIKey of 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate?
The InChIKey is NJJMSTYBUSQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-6-10-12-13-14-16-23-18(21)20(8-3,9-4)19(22)24-17(5)15-11-7-2/h17H,6-16H2,1-5H3.
What are the key properties of 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate?
1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).