dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate

C20H32O6 — CID 139918119

IUPACdipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCOC(=O)[C@@H]1OC(C=C(C)CCC=C(C)C)O[C@H]1C(=O)OCCC
InChIInChI=1S/C20H32O6/c1-6-11-23-19(21)17-18(20(22)24-12-7-2)26-16(25-17)13-15(5)10-8-9-14(3)4/h9,13,16-18H,6-8,10-12H2,1-5H3/t17-,18-/m1/s1
InChIKeyKIPUQDBCJBGLJS-QZTJIDSGSA-N
MW368.47 g/mol
LogP3.70
Rot. Bonds10

About dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate

dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 139918119) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID139918119
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namedipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCOC(=O)[C@@H]1OC(C=C(C)CCC=C(C)C)O[C@H]1C(=O)OCCC
InChIInChI=1S/C20H32O6/c1-6-11-23-19(21)17-18(20(22)24-12-7-2)26-16(25-17)13-15(5)10-8-9-14(3)4/h9,13,16-18H,6-8,10-12H2,1-5H3/t17-,18-/m1/s1
InChIKeyKIPUQDBCJBGLJS-QZTJIDSGSA-N
XLogP3.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate (CID 139918119) is dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate is CCCOC(=O)[C@@H]1OC(C=C(C)CCC=C(C)C)O[C@H]1C(=O)OCCC.
What is the InChIKey of dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is KIPUQDBCJBGLJS-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H32O6/c1-6-11-23-19(21)17-18(20(22)24-12-7-2)26-16(25-17)13-15(5)10-8-9-14(3)4/h9,13,16-18H,6-8,10-12H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 368.47 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 139918119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).