(3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane

C14H21IO2 — CID 135041213

IUPAC(3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane
SMILESC=C(C)C1CC2(COC(C)(C)OC2)C/C1=C\I
InChIInChI=1S/C14H21IO2/c1-10(2)12-6-14(5-11(12)7-15)8-16-13(3,4)17-9-14/h7,12H,1,5-6,8-9H2,2-4H3/b11-7+
InChIKeyVVUKUULCTHRBIL-YRNVUSSQSA-N
MW348.22 g/mol
LogP4.06
Rot. Bonds1

About (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane

(3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane (PubChem CID 135041213) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane
PubChem CID135041213
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Name(3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane
SMILESC=C(C)C1CC2(COC(C)(C)OC2)C/C1=C\I
InChIInChI=1S/C14H21IO2/c1-10(2)12-6-14(5-11(12)7-15)8-16-13(3,4)17-9-14/h7,12H,1,5-6,8-9H2,2-4H3/b11-7+
InChIKeyVVUKUULCTHRBIL-YRNVUSSQSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,8,8-Trimethyl-3-methylidene-7,9-dioxaspiro[4.5]decane
CID 11816428
2,2-Dimethyl-5-(2-methylidenecyclopentyl)-5-prop-2-enyl-1,3-dioxane
CID 11791203
Tributyl-[(8,8-dimethyl-3-methylidene-7,9-dioxaspiro[4.5]decan-2-yl)methyl]stannane
CID 177398378

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane?
The IUPAC name of (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane (CID 135041213) is (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane.
What is the SMILES notation for (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane?
The canonical SMILES for (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane is C=C(C)C1CC2(COC(C)(C)OC2)C/C1=C\I.
What is the InChIKey of (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane?
The InChIKey is VVUKUULCTHRBIL-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H21IO2/c1-10(2)12-6-14(5-11(12)7-15)8-16-13(3,4)17-9-14/h7,12H,1,5-6,8-9H2,2-4H3/b11-7+.
What are the key properties of (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane?
(3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane has a molecular weight of 348.22 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(iodomethylidene)-8,8-dimethyl-2-prop-1-en-2-yl-7,9-dioxaspiro[4.5]decane is sourced from PubChem (CID 135041213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).