bis(2,6-dimethylheptan-4-yl) propanedioate

C21H40O4 — CID 174999173

IUPACbis(2,6-dimethylheptan-4-yl) propanedioate
SMILESCC(C)CC(CC(C)C)OC(=O)CC(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C21H40O4/c1-14(2)9-18(10-15(3)4)24-20(22)13-21(23)25-19(11-16(5)6)12-17(7)8/h14-19H,9-13H2,1-8H3
InChIKeyFEUKTQVQXMYXJD-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.38
Rot. Bonds12

About bis(2,6-dimethylheptan-4-yl) propanedioate

bis(2,6-dimethylheptan-4-yl) propanedioate (PubChem CID 174999173) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is bis(2,6-dimethylheptan-4-yl) propanedioate.

Molecular Properties

Compound Namebis(2,6-dimethylheptan-4-yl) propanedioate
PubChem CID174999173
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namebis(2,6-dimethylheptan-4-yl) propanedioate
SMILESCC(C)CC(CC(C)C)OC(=O)CC(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C21H40O4/c1-14(2)9-18(10-15(3)4)24-20(22)13-21(23)25-19(11-16(5)6)12-17(7)8/h14-19H,9-13H2,1-8H3
InChIKeyFEUKTQVQXMYXJD-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid
CID 58371391
2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983
CID 161381328
CID 161381328
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
CID 89140128
CID 89140128
bis(2-methyloctan-4-yl) hexanedioate
CID 88664720
2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 54417903
bis(dichloromethyl) propanedioate
CID 174898898
(6-hydroxy-2-methyloctan-4-yl) acetate
CID 20728902
1-silylethyl 3-oxobutanoate
CID 175146910
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylheptan-4-yl) propanedioate?
The IUPAC name of bis(2,6-dimethylheptan-4-yl) propanedioate (CID 174999173) is bis(2,6-dimethylheptan-4-yl) propanedioate.
What is the SMILES notation for bis(2,6-dimethylheptan-4-yl) propanedioate?
The canonical SMILES for bis(2,6-dimethylheptan-4-yl) propanedioate is CC(C)CC(CC(C)C)OC(=O)CC(=O)OC(CC(C)C)CC(C)C.
What is the InChIKey of bis(2,6-dimethylheptan-4-yl) propanedioate?
The InChIKey is FEUKTQVQXMYXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-14(2)9-18(10-15(3)4)24-20(22)13-21(23)25-19(11-16(5)6)12-17(7)8/h14-19H,9-13H2,1-8H3.
What are the key properties of bis(2,6-dimethylheptan-4-yl) propanedioate?
bis(2,6-dimethylheptan-4-yl) propanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylheptan-4-yl) propanedioate is sourced from PubChem (CID 174999173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).