1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate

C20H38O4 — CID 91707382

IUPAC1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CC)C(C)C
InChIInChI=1S/C20H38O4/c1-7-11-12-13-14-15-23-18(21)20(9-3,10-4)19(22)24-17(8-2)16(5)6/h16-17H,7-15H2,1-6H3
InChIKeyXKKNPUMBWKCKJI-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.28
Rot. Bonds13

About 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate

1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate (PubChem CID 91707382) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate
PubChem CID91707382
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CC)C(C)C
InChIInChI=1S/C20H38O4/c1-7-11-12-13-14-15-23-18(21)20(9-3,10-4)19(22)24-17(8-2)16(5)6/h16-17H,7-15H2,1-6H3
InChIKeyXKKNPUMBWKCKJI-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.28
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

1-O-(2-methylpentan-3-yl) 3-O-nonyl 2,2-diethylpropanedioate
CID 91707383
1-O-(3-methylpentan-2-yl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91709706
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-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
CID 91709569
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-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate (CID 91707382) is 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate?
The InChIKey is XKKNPUMBWKCKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-11-12-13-14-15-23-18(21)20(9-3,10-4)19(22)24-17(8-2)16(5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of 1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate?
1-O-heptyl 3-O-(2-methylpentan-3-yl) 2,2-diethylpropanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.28, 13 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-(2-methylpentan-3-yl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91707382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).