3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione

C14H20O4 — CID 54346406

IUPAC3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione
SMILESCCCCCC1CC1CC(=O)C1C(=O)COC1=O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-9-6-10(9)7-11(15)13-12(16)8-18-14(13)17/h9-10,13H,2-8H2,1H3
InChIKeyUCPDEYTVRIFQLF-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.90
Rot. Bonds7

About 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione

3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione (PubChem CID 54346406) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione
PubChem CID54346406
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione
SMILESCCCCCC1CC1CC(=O)C1C(=O)COC1=O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-9-6-10(9)7-11(15)13-12(16)8-18-14(13)17/h9-10,13H,2-8H2,1H3
InChIKeyUCPDEYTVRIFQLF-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 4-cyclopentyl-2,4-dioxobutanoate
CID 59817645
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
Ethyl 4-(3-methylcyclobutyl)-2,4-dioxobutanoate
CID 129518409
Ethyl 2-acetyl-4-cyclopropyl-4-oxobutanoate
CID 137698583
Ethyl 2-cyclopropanecarbonyl-4-cyclopropyl-4-oxobutanoate
CID 137698588
Diethyl (3-ethyl-1-ethoxy-2-oxoheptyl)propanedioate
CID 45382055
Diethyl 2-butyl-3-oxobutanedioate
CID 251159
3-Acetyl-5-butyloxolan-2-one
CID 10856172
2,4(3H,5H)-Furandione, 5-hexyl-5-methyl-
CID 537417

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione?
The IUPAC name of 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione (CID 54346406) is 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione?
The canonical SMILES for 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione is CCCCCC1CC1CC(=O)C1C(=O)COC1=O.
What is the InChIKey of 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione?
The InChIKey is UCPDEYTVRIFQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-9-6-10(9)7-11(15)13-12(16)8-18-14(13)17/h9-10,13H,2-8H2,1H3.
What are the key properties of 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione?
3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione has a molecular weight of 252.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pentylcyclopropyl)acetyl]oxolane-2,4-dione is sourced from PubChem (CID 54346406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).