2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine

C18H30I2O6 — CID 161470423

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine
SMILESC=CCC(C(=O)O)C1(C)OCCO1.C=CCC(C)C1(C)OCCO1.II
InChIInChI=1S/C9H14O4.C9H16O2.I2/c1-3-4-7(8(10)11)9(2)12-5-6-13-9;1-4-5-8(2)9(3)10-6-7-11-9;1-2/h3,7H,1,4-6H2,2H3,(H,10,11);4,8H,1,5-7H2,2-3H3;
InChIKeyWCZUVMZCGVIIJW-UHFFFAOYSA-N
MW596.24 g/mol
LogP4.76
Rot. Bonds7

About 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine

2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine (PubChem CID 161470423) has the molecular formula C18H30I2O6 and a molecular weight of 596.24 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine
PubChem CID161470423
Molecular FormulaC18H30I2O6
Molecular Weight596.24 g/mol
Exact Mass596.01
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine
SMILESC=CCC(C(=O)O)C1(C)OCCO1.C=CCC(C)C1(C)OCCO1.II
InChIInChI=1S/C9H14O4.C9H16O2.I2/c1-3-4-7(8(10)11)9(2)12-5-6-13-9;1-4-5-8(2)9(3)10-6-7-11-9;1-2/h3,7H,1,4-6H2,2H3,(H,10,11);4,8H,1,5-7H2,2-3H3;
InChIKeyWCZUVMZCGVIIJW-UHFFFAOYSA-N
XLogP4.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine (CID 161470423) is 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine is C=CCC(C(=O)O)C1(C)OCCO1.C=CCC(C)C1(C)OCCO1.II.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine?
The InChIKey is WCZUVMZCGVIIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C9H16O2.I2/c1-3-4-7(8(10)11)9(2)12-5-6-13-9;1-4-5-8(2)9(3)10-6-7-11-9;1-2/h3,7H,1,4-6H2,2H3,(H,10,11);4,8H,1,5-7H2,2-3H3;.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine?
2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine has a molecular weight of 596.24 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoic acid;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane;molecular iodine is sourced from PubChem (CID 161470423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).