(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate

C12H19IO2 — CID 102375217

IUPAC(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate
SMILESCC(=O)OC1(C)CC2C(CC1I)C2(C)C
InChIInChI=1S/C12H19IO2/c1-7(14)15-12(4)6-9-8(5-10(12)13)11(9,2)3/h8-10H,5-6H2,1-4H3
InChIKeyPRFSJIKDZUCZPY-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.18
Rot. Bonds1

About (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate

(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate (PubChem CID 102375217) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate.

Molecular Properties

Compound Name(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate
PubChem CID102375217
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate
SMILESCC(=O)OC1(C)CC2C(CC1I)C2(C)C
InChIInChI=1S/C12H19IO2/c1-7(14)15-12(4)6-9-8(5-10(12)13)11(9,2)3/h8-10H,5-6H2,1-4H3
InChIKeyPRFSJIKDZUCZPY-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 72796713
[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate
CID 131865122
(2,7-dimethyl-2-tricyclo[3.3.1.03,9]nonanyl) acetate
CID 147677229
[(1R,2S,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl] acetate
CID 20837671
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
sodium;1-adamantyl acetate;hydride
CID 174617949
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707

Frequently Asked Questions

What is the IUPAC name of (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate?
The IUPAC name of (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate (CID 102375217) is (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate.
What is the SMILES notation for (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate?
The canonical SMILES for (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate is CC(=O)OC1(C)CC2C(CC1I)C2(C)C.
What is the InChIKey of (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate?
The InChIKey is PRFSJIKDZUCZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO2/c1-7(14)15-12(4)6-9-8(5-10(12)13)11(9,2)3/h8-10H,5-6H2,1-4H3.
What are the key properties of (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate?
(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate has a molecular weight of 322.19 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate is sourced from PubChem (CID 102375217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).