cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one

C14H22O3 — CID 134980927

IUPACcis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
SMILESC=C[C@H]1CCC(=O)[C@]1(C)CCC1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-4-11-5-6-12(15)13(11,2)7-8-14(3)16-9-10-17-14/h4,11H,1,5-10H2,2-3H3/t11-,13+/m0/s1
InChIKeyXXTXLSFVQLWMDV-WCQYABFASA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds4

About cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one

cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one (PubChem CID 134980927) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
PubChem CID134980927
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namecis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
SMILESC=C[C@H]1CCC(=O)[C@]1(C)CCC1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-4-11-5-6-12(15)13(11,2)7-8-14(3)16-9-10-17-14/h4,11H,1,5-10H2,2-3H3/t11-,13+/m0/s1
InChIKeyXXTXLSFVQLWMDV-WCQYABFASA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one (CID 134980927) is cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one is C=C[C@H]1CCC(=O)[C@]1(C)CCC1(C)OCCO1.
What is the InChIKey of cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one?
The InChIKey is XXTXLSFVQLWMDV-WCQYABFASA-N. The full InChI is InChI=1S/C14H22O3/c1-4-11-5-6-12(15)13(11,2)7-8-14(3)16-9-10-17-14/h4,11H,1,5-10H2,2-3H3/t11-,13+/m0/s1.
What are the key properties of cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one?
cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one is sourced from PubChem (CID 134980927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).