[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate

C9H13IO2 — CID 53348616

IUPAC[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)CC=C1I
InChIInChI=1S/C9H13IO2/c1-6-3-4-8(10)9(5-6)12-7(2)11/h4,6,9H,3,5H2,1-2H3/t6-,9-/m0/s1
InChIKeyDVMCMBFMFGUAKF-RCOVLWMOSA-N
MW280.11 g/mol
LogP2.67
Rot. Bonds1

About [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate

[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate (PubChem CID 53348616) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate
PubChem CID53348616
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)CC=C1I
InChIInChI=1S/C9H13IO2/c1-6-3-4-8(10)9(5-6)12-7(2)11/h4,6,9H,3,5H2,1-2H3/t6-,9-/m0/s1
InChIKeyDVMCMBFMFGUAKF-RCOVLWMOSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
[(1R)-2,3-dimethylcyclopent-2-en-1-yl] acetate
CID 162420340
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[5-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-3-yl] acetate
CID 10805336
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate (CID 53348616) is [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)CC=C1I.
What is the InChIKey of [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is DVMCMBFMFGUAKF-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H13IO2/c1-6-3-4-8(10)9(5-6)12-7(2)11/h4,6,9H,3,5H2,1-2H3/t6-,9-/m0/s1.
What are the key properties of [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate?
[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 280.11 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 53348616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).