dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate

C15H24O4 — CID 10730701

IUPACdimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate
SMILES[2H]C1=C(C)[C@@H](C(C(=O)OC)C(=O)OC)C[C@@H](C(C)C)C1
InChIInChI=1S/C15H24O4/c1-9(2)11-7-6-10(3)12(8-11)13(14(16)18-4)15(17)19-5/h6,9,11-13H,7-8H2,1-5H3/t11-,12-/m0/s1/i6D
InChIKeyOZMXORZBBZWHHB-WSUHSFLISA-N
MW269.36 g/mol
LogP2.58
Rot. Bonds4

About dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate

dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate (PubChem CID 10730701) has the molecular formula C15H24O4 and a molecular weight of 269.36 g/mol. Its IUPAC name is dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate
PubChem CID10730701
Molecular FormulaC15H24O4
Molecular Weight269.36 g/mol
Exact Mass269.17
IUPAC Namedimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate
SMILES[2H]C1=C(C)[C@@H](C(C(=O)OC)C(=O)OC)C[C@@H](C(C)C)C1
InChIInChI=1S/C15H24O4/c1-9(2)11-7-6-10(3)12(8-11)13(14(16)18-4)15(17)19-5/h6,9,11-13H,7-8H2,1-5H3/t11-,12-/m0/s1/i6D
InChIKeyOZMXORZBBZWHHB-WSUHSFLISA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 52.58
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'}

Analyze dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
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
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595
(s)-Dimethyl 2-(cyclohex-2-en-1-yl)malonate
CID 11117358
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate (CID 10730701) is dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate is [2H]C1=C(C)[C@@H](C(C(=O)OC)C(=O)OC)C[C@@H](C(C)C)C1.
What is the InChIKey of dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate?
The InChIKey is OZMXORZBBZWHHB-WSUHSFLISA-N. The full InChI is InChI=1S/C15H24O4/c1-9(2)11-7-6-10(3)12(8-11)13(14(16)18-4)15(17)19-5/h6,9,11-13H,7-8H2,1-5H3/t11-,12-/m0/s1/i6D.
What are the key properties of dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate?
dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate has a molecular weight of 269.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,5S)-3-deuterio-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 10730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).