bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate

C19H30O8 — CID 172907350

IUPACbis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate
SMILESCCCC=C(C(=O)OCC1COC(C)(C)O1)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C19H30O8/c1-6-7-8-15(16(20)22-9-13-11-24-18(2,3)26-13)17(21)23-10-14-12-25-19(4,5)27-14/h8,13-14H,6-7,9-12H2,1-5H3
InChIKeyMNMJMLFPXBAVNL-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.10
Rot. Bonds8

About bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate

bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate (PubChem CID 172907350) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate.

Molecular Properties

Compound Namebis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate
PubChem CID172907350
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Namebis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate
SMILESCCCC=C(C(=O)OCC1COC(C)(C)O1)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C19H30O8/c1-6-7-8-15(16(20)22-9-13-11-24-18(2,3)26-13)17(21)23-10-14-12-25-19(4,5)27-14/h8,13-14H,6-7,9-12H2,1-5H3
InChIKeyMNMJMLFPXBAVNL-UHFFFAOYSA-N
XLogP2.10
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
CID 10891924
dimethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
CID 10911749
2-(2,2-Dimethyl-[1,3]dioxolan-4-ylmethylene)-malonic acid dimethyl ester
CID 15061280
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid
CID 69037236
Diethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]propanedioate
CID 69288361
2-Butan-2-yloxycarbonyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoic acid
CID 69288362
[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate
CID 139377922
methyl (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydrofuran-3-carboxylate
CID 10977227
dimethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
CID 15061281
5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 16748541
diethyl 2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
CID 101186026
CID 102390361
CID 102390361

Frequently Asked Questions

What is the IUPAC name of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate?
The IUPAC name of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate (CID 172907350) is bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate.
What is the SMILES notation for bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate?
The canonical SMILES for bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate is CCCC=C(C(=O)OCC1COC(C)(C)O1)C(=O)OCC1COC(C)(C)O1.
What is the InChIKey of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate?
The InChIKey is MNMJMLFPXBAVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8/c1-6-7-8-15(16(20)22-9-13-11-24-18(2,3)26-13)17(21)23-10-14-12-25-19(4,5)27-14/h8,13-14H,6-7,9-12H2,1-5H3.
What are the key properties of bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate?
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate has a molecular weight of 386.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenepropanedioate is sourced from PubChem (CID 172907350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).