dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate

C13H18O6 — CID 102038900

IUPACdimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H18O6/c1-17-11(14)9-6-4-5-8(7-9)10(12(15)18-2)13(16)19-3/h4-5,8-10H,6-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyMMJITTDFLXSCJB-RKDXNWHRSA-N
MW270.28 g/mol
LogP0.70
Rot. Bonds4

About dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate

dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate (PubChem CID 102038900) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate
PubChem CID102038900
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H18O6/c1-17-11(14)9-6-4-5-8(7-9)10(12(15)18-2)13(16)19-3/h4-5,8-10H,6-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyMMJITTDFLXSCJB-RKDXNWHRSA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Methyl 2-(cyclohex-2-en-1-yl)acetate
CID 557150
2-(2-Cyclohexen-1-yl)-2-methylmalonic acid
CID 54035433
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate
CID 5324912
3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
CID 10637797
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
Methyl 2-cyclohex-2-en-1-yl-2-methylpropanoate
CID 13096503
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate (CID 102038900) is dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CC[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate?
The InChIKey is MMJITTDFLXSCJB-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H18O6/c1-17-11(14)9-6-4-5-8(7-9)10(12(15)18-2)13(16)19-3/h4-5,8-10H,6-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate?
dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate has a molecular weight of 270.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 102038900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).