dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate

C14H24O5 — CID 3936007

IUPACdimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C)CCC(OC)C1(C)C
InChIInChI=1S/C14H24O5/c1-13(2)9(17-4)7-8-14(13,3)10(11(15)18-5)12(16)19-6/h9-10H,7-8H2,1-6H3
InChIKeyGBICYKRZPWENOS-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.79
Rot. Bonds4

About dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate

dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate (PubChem CID 3936007) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate
PubChem CID3936007
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namedimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C)CCC(OC)C1(C)C
InChIInChI=1S/C14H24O5/c1-13(2)9(17-4)7-8-14(13,3)10(11(15)18-5)12(16)19-6/h9-10H,7-8H2,1-6H3
InChIKeyGBICYKRZPWENOS-UHFFFAOYSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.79
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-methoxy-1,2,2-trimethylcyclopentyl)propanedioate?
The IUPAC name of dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate (CID 3936007) is dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate is COC(=O)C(C(=O)OC)C1(C)CCC(OC)C1(C)C.
What is the InChIKey of dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate?
The InChIKey is GBICYKRZPWENOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-13(2)9(17-4)7-8-14(13,3)10(11(15)18-5)12(16)19-6/h9-10H,7-8H2,1-6H3.
What are the key properties of dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate?
dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate has a molecular weight of 272.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate is sourced from PubChem (CID 3936007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).