tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine

C22H36I2O8 — CID 158532576

IUPACtert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine
SMILESC=CCC(C(=O)O)C1(C)OCCO1.C=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.II
InChIInChI=1S/C13H22O4.C9H14O4.I2/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13;1-3-4-7(8(10)11)9(2)12-5-6-13-9;1-2/h6,10H,1,7-9H2,2-5H3;3,7H,1,4-6H2,2H3,(H,10,11);
InChIKeyHNNXPSMCOWVGKW-UHFFFAOYSA-N
MW682.33 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine

tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine (PubChem CID 158532576) has the molecular formula C22H36I2O8 and a molecular weight of 682.33 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine
PubChem CID158532576
Molecular FormulaC22H36I2O8
Molecular Weight682.33 g/mol
Exact Mass682.05
IUPAC Nametert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine
SMILESC=CCC(C(=O)O)C1(C)OCCO1.C=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.II
InChIInChI=1S/C13H22O4.C9H14O4.I2/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13;1-3-4-7(8(10)11)9(2)12-5-6-13-9;1-2/h6,10H,1,7-9H2,2-5H3;3,7H,1,4-6H2,2H3,(H,10,11);
InChIKeyHNNXPSMCOWVGKW-UHFFFAOYSA-N
XLogP5.08
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine?
The IUPAC name of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine (CID 158532576) is tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine.
What is the SMILES notation for tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine?
The canonical SMILES for tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine is C=CCC(C(=O)O)C1(C)OCCO1.C=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.II.
What is the InChIKey of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine?
The InChIKey is HNNXPSMCOWVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.C9H14O4.I2/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13;1-3-4-7(8(10)11)9(2)12-5-6-13-9;1-2/h6,10H,1,7-9H2,2-5H3;3,7H,1,4-6H2,2H3,(H,10,11);.
What are the key properties of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine?
tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine has a molecular weight of 682.33 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate;2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;molecular iodine is sourced from PubChem (CID 158532576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).