6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene

C16H27IO2 — CID 139606291

IUPAC6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCCCCCC1=C(C)C(I)C2(CC1(C)C)OCCO2
InChIInChI=1S/C16H27IO2/c1-5-6-7-8-13-12(2)14(17)16(11-15(13,3)4)18-9-10-19-16/h14H,5-11H2,1-4H3
InChIKeyNLIBPYGTFJGFKI-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.86
Rot. Bonds4

About 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene

6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 139606291) has the molecular formula C16H27IO2 and a molecular weight of 378.29 g/mol. Its IUPAC name is 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID139606291
Molecular FormulaC16H27IO2
Molecular Weight378.29 g/mol
Exact Mass378.11
IUPAC Name6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCCCCCC1=C(C)C(I)C2(CC1(C)C)OCCO2
InChIInChI=1S/C16H27IO2/c1-5-6-7-8-13-12(2)14(17)16(11-15(13,3)4)18-9-10-19-16/h14H,5-11H2,1-4H3
InChIKeyNLIBPYGTFJGFKI-UHFFFAOYSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 139606304
6-bromo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 139606296
(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane
CID 154944031
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
CID 14784789
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506
2-propyl-4,7-dioxaspiro[2.4]heptane
CID 134922933
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
CID 56957415
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174537939

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene (CID 139606291) is 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene is CCCCCC1=C(C)C(I)C2(CC1(C)C)OCCO2.
What is the InChIKey of 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is NLIBPYGTFJGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IO2/c1-5-6-7-8-13-12(2)14(17)16(11-15(13,3)4)18-9-10-19-16/h14H,5-11H2,1-4H3.
What are the key properties of 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene?
6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 378.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 139606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).