3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione

C14H18O4 — CID 11368700

IUPAC3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione
SMILESCC1(CCC(=O)CC2CC=CC2)C(=O)COC1=O
InChIInChI=1S/C14H18O4/c1-14(12(16)9-18-13(14)17)7-6-11(15)8-10-4-2-3-5-10/h2-3,10H,4-9H2,1H3
InChIKeyOAPIKHPJCGSDPE-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.82
Rot. Bonds5

About 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione

3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione (PubChem CID 11368700) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione.

Molecular Properties

Compound Name3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione
PubChem CID11368700
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione
SMILESCC1(CCC(=O)CC2CC=CC2)C(=O)COC1=O
InChIInChI=1S/C14H18O4/c1-14(12(16)9-18-13(14)17)7-6-11(15)8-10-4-2-3-5-10/h2-3,10H,4-9H2,1H3
InChIKeyOAPIKHPJCGSDPE-UHFFFAOYSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione?
The IUPAC name of 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione (CID 11368700) is 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione.
What is the SMILES notation for 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione?
The canonical SMILES for 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione is CC1(CCC(=O)CC2CC=CC2)C(=O)COC1=O.
What is the InChIKey of 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione?
The InChIKey is OAPIKHPJCGSDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(12(16)9-18-13(14)17)7-6-11(15)8-10-4-2-3-5-10/h2-3,10H,4-9H2,1H3.
What are the key properties of 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione?
3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione has a molecular weight of 250.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione is sourced from PubChem (CID 11368700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).