dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate

C23H42O6 — CID 67373168

IUPACdipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCOC(=O)[C@@H]1OC(C)(CCCC(C)CCCC(C)C)O[C@H]1C(=O)OCCC
InChIInChI=1S/C23H42O6/c1-7-15-26-21(24)19-20(22(25)27-16-8-2)29-23(6,28-19)14-10-13-18(5)12-9-11-17(3)4/h17-20H,7-16H2,1-6H3/t18?,19-,20-/m1/s1
InChIKeyUFHVIHMRTXBXCC-FXJNCMGBSA-N
MW414.58 g/mol
LogP5.03
Rot. Bonds14

About dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate

dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 67373168) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID67373168
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namedipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCOC(=O)[C@@H]1OC(C)(CCCC(C)CCCC(C)C)O[C@H]1C(=O)OCCC
InChIInChI=1S/C23H42O6/c1-7-15-26-21(24)19-20(22(25)27-16-8-2)29-23(6,28-19)14-10-13-18(5)12-9-11-17(3)4/h17-20H,7-16H2,1-6H3/t18?,19-,20-/m1/s1
InChIKeyUFHVIHMRTXBXCC-FXJNCMGBSA-N
XLogP5.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate (CID 67373168) is dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate is CCCOC(=O)[C@@H]1OC(C)(CCCC(C)CCCC(C)C)O[C@H]1C(=O)OCCC.
What is the InChIKey of dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is UFHVIHMRTXBXCC-FXJNCMGBSA-N. The full InChI is InChI=1S/C23H42O6/c1-7-15-26-21(24)19-20(22(25)27-16-8-2)29-23(6,28-19)14-10-13-18(5)12-9-11-17(3)4/h17-20H,7-16H2,1-6H3/t18?,19-,20-/m1/s1.
What are the key properties of dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 414.58 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 67373168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).