dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate

C14H22O7 — CID 67424170

IUPACdimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CCC(=O)C1CC(OC)OC
InChIInChI=1S/C14H22O7/c1-18-11(19-2)7-9-8(5-6-10(9)15)12(13(16)20-3)14(17)21-4/h8-9,11-12H,5-7H2,1-4H3/t8-,9?/m0/s1
InChIKeyZNWNOKDXWOUTBV-IENPIDJESA-N
MW302.32 g/mol
LogP0.55
Rot. Bonds7

About dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate

dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate (PubChem CID 67424170) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate
PubChem CID67424170
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namedimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CCC(=O)C1CC(OC)OC
InChIInChI=1S/C14H22O7/c1-18-11(19-2)7-9-8(5-6-10(9)15)12(13(16)20-3)14(17)21-4/h8-9,11-12H,5-7H2,1-4H3/t8-,9?/m0/s1
InChIKeyZNWNOKDXWOUTBV-IENPIDJESA-N
XLogP0.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
dimethyl 2-((1S,2R)-3-oxo-2-pentylcyclopentyl)malonate
CID 7060951
Diethyl(3-oxocyclopentyl)malonate
CID 274497
(R)-3-[bis(ethoxycarbonyl)methyl]cyclopentanone
CID 10060278
(S)-3-[bis(ethoxycarbonyl)methyl]cyclopentanone
CID 11776499
Methyl[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
CID 72988237
Dimethyl 3-acetyl-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 13718192
Dimethyl 3-acetyl-4-(2-methoxy-2-oxoethyl)-3-methylcyclopentane-1,1-dicarboxylate
CID 13718195
trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate
CID 101797997
trans-dimethyl (3S,4S)-3-acetyl-4-methylcyclopentane-1,1-dicarboxylate
CID 132567594
dimethyl 2-[(1R)-3-oxo-2-pentylcyclopentyl]propanedioate
CID 135055057
dimethyl 2-[(1S)-3-oxo-2-pentylcyclopentyl]propanedioate
CID 135055490

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate (CID 67424170) is dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1CCC(=O)C1CC(OC)OC.
What is the InChIKey of dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
The InChIKey is ZNWNOKDXWOUTBV-IENPIDJESA-N. The full InChI is InChI=1S/C14H22O7/c1-18-11(19-2)7-9-8(5-6-10(9)15)12(13(16)20-3)14(17)21-4/h8-9,11-12H,5-7H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate?
dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate has a molecular weight of 302.32 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanedioate is sourced from PubChem (CID 67424170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).