dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate

C15H24O5 — CID 7060951

IUPACdimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyROZSFNKSMIZYLM-MNOVXSKESA-N
MW284.35 g/mol
LogP2.12
Rot. Bonds7

About dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate

dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate (PubChem CID 7060951) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
PubChem CID7060951
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namedimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyROZSFNKSMIZYLM-MNOVXSKESA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate (CID 7060951) is dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate is CCCCC[C@H]1C(=O)CC[C@@H]1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate?
The InChIKey is ROZSFNKSMIZYLM-MNOVXSKESA-N. The full InChI is InChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate?
dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate is sourced from PubChem (CID 7060951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).