dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate

C11H16O4 — CID 11117358

IUPACdimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCCC1
InChIInChI=1S/C11H16O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h4,6,8-9H,3,5,7H2,1-2H3/t8-/m1/s1
InChIKeyVGBZQJBOIIWNQG-MRVPVSSYSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds3

About dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate

dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate (PubChem CID 11117358) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate
PubChem CID11117358
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCCC1
InChIInChI=1S/C11H16O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h4,6,8-9H,3,5,7H2,1-2H3/t8-/m1/s1
InChIKeyVGBZQJBOIIWNQG-MRVPVSSYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate (CID 11117358) is dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CCCC1.
What is the InChIKey of dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate?
The InChIKey is VGBZQJBOIIWNQG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h4,6,8-9H,3,5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate?
dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-cyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 11117358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).