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

C16H24O6 — CID 139918117

IUPACdimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C=C(C)CCC=C(C)C)O[C@H]1C(=O)OC
InChIInChI=1S/C16H24O6/c1-10(2)7-6-8-11(3)9-12-21-13(15(17)19-4)14(22-12)16(18)20-5/h7,9,12-14H,6,8H2,1-5H3/t13-,14-/m1/s1
InChIKeyLICWGRYYYSMVBE-ZIAGYGMSSA-N
MW312.36 g/mol
LogP2.14
Rot. Bonds6

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

dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 139918117) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID139918117
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namedimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C=C(C)CCC=C(C)C)O[C@H]1C(=O)OC
InChIInChI=1S/C16H24O6/c1-10(2)7-6-8-11(3)9-12-21-13(15(17)19-4)14(22-12)16(18)20-5/h7,9,12-14H,6,8H2,1-5H3/t13-,14-/m1/s1
InChIKeyLICWGRYYYSMVBE-ZIAGYGMSSA-N
XLogP2.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
CID 139918119
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane
CID 71587623
methyl 5-methylhex-4-enoate
CID 10909672
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate
CID 11308667
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate (CID 139918117) is dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate is COC(=O)[C@@H]1OC(C=C(C)CCC=C(C)C)O[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is LICWGRYYYSMVBE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24O6/c1-10(2)7-6-8-11(3)9-12-21-13(15(17)19-4)14(22-12)16(18)20-5/h7,9,12-14H,6,8H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 139918117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).