1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate

C13H22O4 — CID 174749024

IUPAC1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCC1CCCC1
InChIInChI=1S/C13H22O4/c1-3-11(12(14)16-4-2)13(15)17-9-10-7-5-6-8-10/h10-11H,3-9H2,1-2H3
InChIKeyMNMQQTSYYGKKEI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds6

About 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate

1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate (PubChem CID 174749024) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
PubChem CID174749024
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCC1CCCC1
InChIInChI=1S/C13H22O4/c1-3-11(12(14)16-4-2)13(15)17-9-10-7-5-6-8-10/h10-11H,3-9H2,1-2H3
InChIKeyMNMQQTSYYGKKEI-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentylmethyl 2-aminobutanoate
CID 66322645
cyclohexylmethyl 2-iodobutanoate
CID 137452878
cyclopentylmethyl (2S)-2-aminopentanoate
CID 107565785
bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclohexylmethyl 2-(aminomethyl)butanoate
CID 65218100
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
cyclopentylmethyl 2-amino-3,3-dimethylbutanoate
CID 66321580
1-O-(cyclopentylmethyl) 3-O-methyl 2-methylpropanedioate
CID 174748990
cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate (CID 174749024) is 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCC1CCCC1.
What is the InChIKey of 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is MNMQQTSYYGKKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-11(12(14)16-4-2)13(15)17-9-10-7-5-6-8-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate?
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 174749024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).