methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate

C13H18O5 — CID 122375372

IUPACmethyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CCC2OCCCO2)CCC1=O
InChIInChI=1S/C13H18O5/c1-16-13(15)12-9(3-5-10(12)14)4-6-11-17-7-2-8-18-11/h11H,2-8H2,1H3
InChIKeySWXSYTJJZVWLCX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate

methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate (PubChem CID 122375372) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate
PubChem CID122375372
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CCC2OCCCO2)CCC1=O
InChIInChI=1S/C13H18O5/c1-16-13(15)12-9(3-5-10(12)14)4-6-11-17-7-2-8-18-11/h11H,2-8H2,1H3
InChIKeySWXSYTJJZVWLCX-UHFFFAOYSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylate
CID 12189233
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, ethyl ester
CID 10726108
Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
Ethyl 2-butyl-5-oxocyclopentene-1-carboxylate
CID 15151657
Ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate
CID 86063675
Methyl 2-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)cyclohexyl]acetate
CID 101911876
2-Tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
CID 578541
methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate
CID 10561210
4H-1,3-Benzodioxin-4-one, 2-(1,1-dimethylethyl)-6,7,8,8a-tetrahydro-5-methyl-, (2S-trans)-
CID 22216208
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
CID 12960850
4-Tetrahydropyranyloxy-2-(6-carbethoxyhexyl)cyclopent-2-en-1-one
CID 13189515
Methyl 7-((3R)-5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate (CID 122375372) is methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C(CCC2OCCCO2)CCC1=O.
What is the InChIKey of methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate?
The InChIKey is SWXSYTJJZVWLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-13(15)12-9(3-5-10(12)14)4-6-11-17-7-2-8-18-11/h11H,2-8H2,1H3.
What are the key properties of methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate?
methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 122375372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).