dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate

C12H18O5 — CID 101252354

IUPACdimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CCCCCC1=O
InChIInChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9(8)13/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyGDNVMONKHIRGTO-MRVPVSSYSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds3

About dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate

dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate (PubChem CID 101252354) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
PubChem CID101252354
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CCCCCC1=O
InChIInChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9(8)13/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyGDNVMONKHIRGTO-MRVPVSSYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-oxocycloheptyl)propanoate
CID 70625293
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
CID 102585312
2-[hydroxy(methoxy)methyl]cycloheptan-1-one
CID 123902559
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
(2S)-2-(dimethoxymethyl)cyclohexan-1-one
CID 92982538
dimethyl 2-cyclohexylpropanedioate
CID 2793740
2-(2-methoxypropanoyl)cycloheptan-1-one
CID 165483764
dimethyl 2-[(2E)-2-ethylidenecyclopentyl]propanedioate
CID 12815449
dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
CID 157323344
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate (CID 101252354) is dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1CCCCCC1=O.
What is the InChIKey of dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate?
The InChIKey is GDNVMONKHIRGTO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9(8)13/h8,10H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate?
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate is sourced from PubChem (CID 101252354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).