methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate

C11H17IO2 — CID 11666698

IUPACmethyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C(I)=CCCC1(C)C
InChIInChI=1S/C11H17IO2/c1-11(2)6-4-5-9(12)8(11)7-10(13)14-3/h5,8H,4,6-7H2,1-3H3/t8-/m1/s1
InChIKeyQJHLHDIZLCPZMG-MRVPVSSYSA-N
MW308.16 g/mol
LogP3.30
Rot. Bonds2

About methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate

methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate (PubChem CID 11666698) has the molecular formula C11H17IO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
PubChem CID11666698
Molecular FormulaC11H17IO2
Molecular Weight308.16 g/mol
Exact Mass308.03
IUPAC Namemethyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C(I)=CCCC1(C)C
InChIInChI=1S/C11H17IO2/c1-11(2)6-4-5-9(12)8(11)7-10(13)14-3/h5,8H,4,6-7H2,1-3H3/t8-/m1/s1
InChIKeyQJHLHDIZLCPZMG-MRVPVSSYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate (CID 11666698) is methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate is COC(=O)C[C@@H]1C(I)=CCCC1(C)C.
What is the InChIKey of methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate?
The InChIKey is QJHLHDIZLCPZMG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17IO2/c1-11(2)6-4-5-9(12)8(11)7-10(13)14-3/h5,8H,4,6-7H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate?
methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate has a molecular weight of 308.16 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 11666698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).