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

C23H42O6 — CID 14420021

IUPACdipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)CCCC(C)CCCC1(C)O[C@@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O1
InChIInChI=1S/C23H42O6/c1-15(2)11-9-12-18(7)13-10-14-23(8)28-19(21(24)26-16(3)4)20(29-23)22(25)27-17(5)6/h15-20H,9-14H2,1-8H3/t18?,19-,20-/m1/s1
InChIKeyMINOGYXMNRLAKF-FXJNCMGBSA-N
MW414.58 g/mol
LogP5.02
Rot. Bonds12

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

dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 14420021) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID14420021
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namedipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)CCCC(C)CCCC1(C)O[C@@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O1
InChIInChI=1S/C23H42O6/c1-15(2)11-9-12-18(7)13-10-14-23(8)28-19(21(24)26-16(3)4)20(29-23)22(25)27-17(5)6/h15-20H,9-14H2,1-8H3/t18?,19-,20-/m1/s1
InChIKeyMINOGYXMNRLAKF-FXJNCMGBSA-N
XLogP5.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate (CID 14420021) is dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate is CC(C)CCCC(C)CCCC1(C)O[C@@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O1.
What is the InChIKey of dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is MINOGYXMNRLAKF-FXJNCMGBSA-N. The full InChI is InChI=1S/C23H42O6/c1-15(2)11-9-12-18(7)13-10-14-23(8)28-19(21(24)26-16(3)4)20(29-23)22(25)27-17(5)6/h15-20H,9-14H2,1-8H3/t18?,19-,20-/m1/s1.
What are the key properties of dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
dipropan-2-yl (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 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 14420021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).