dimethyl 2-(3-oxocyclododecyl)propanedioate

C17H28O5 — CID 10591215

IUPACdimethyl 2-(3-oxocyclododecyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCCCCCCCC(=O)C1
InChIInChI=1S/C17H28O5/c1-21-16(19)15(17(20)22-2)13-10-8-6-4-3-5-7-9-11-14(18)12-13/h13,15H,3-12H2,1-2H3
InChIKeyNNZBTJNTOQXNNP-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.05
Rot. Bonds3

About dimethyl 2-(3-oxocyclododecyl)propanedioate

dimethyl 2-(3-oxocyclododecyl)propanedioate (PubChem CID 10591215) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is dimethyl 2-(3-oxocyclododecyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-oxocyclododecyl)propanedioate
PubChem CID10591215
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namedimethyl 2-(3-oxocyclododecyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCCCCCCCC(=O)C1
InChIInChI=1S/C17H28O5/c1-21-16(19)15(17(20)22-2)13-10-8-6-4-3-5-7-9-11-14(18)12-13/h13,15H,3-12H2,1-2H3
InChIKeyNNZBTJNTOQXNNP-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxocyclododecyl)propanedioate?
The IUPAC name of dimethyl 2-(3-oxocyclododecyl)propanedioate (CID 10591215) is dimethyl 2-(3-oxocyclododecyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-oxocyclododecyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-oxocyclododecyl)propanedioate is COC(=O)C(C(=O)OC)C1CCCCCCCCCC(=O)C1.
What is the InChIKey of dimethyl 2-(3-oxocyclododecyl)propanedioate?
The InChIKey is NNZBTJNTOQXNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-21-16(19)15(17(20)22-2)13-10-8-6-4-3-5-7-9-11-14(18)12-13/h13,15H,3-12H2,1-2H3.
What are the key properties of dimethyl 2-(3-oxocyclododecyl)propanedioate?
dimethyl 2-(3-oxocyclododecyl)propanedioate has a molecular weight of 312.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxocyclododecyl)propanedioate is sourced from PubChem (CID 10591215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).