2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate

C14H22O5 — CID 90747842

IUPAC2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
SMILESCC=CCC1CC(=O)CC1CC(=O)OCC(O)CO
InChIInChI=1S/C14H22O5/c1-2-3-4-10-5-12(16)6-11(10)7-14(18)19-9-13(17)8-15/h2-3,10-11,13,15,17H,4-9H2,1H3
InChIKeySJNZNKZOJJWXEI-UHFFFAOYSA-N
MW270.32 g/mol
LogP0.83
Rot. Bonds7

About 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate

2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate (PubChem CID 90747842) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
PubChem CID90747842
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
SMILESCC=CCC1CC(=O)CC1CC(=O)OCC(O)CO
InChIInChI=1S/C14H22O5/c1-2-3-4-10-5-12(16)6-11(10)7-14(18)19-9-13(17)8-15/h2-3,10-11,13,15,17H,4-9H2,1H3
InChIKeySJNZNKZOJJWXEI-UHFFFAOYSA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 91224338
prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 54294812
[(2R)-2,3-dihydroxypropyl] (Z)-undec-9-enoate;ethane
CID 154585555
2,3-dihydroxypropyl butanoate
CID 175822551
2,3-dihydroxypropyl 4-oxopentanoate;hydrate
CID 87111192
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol
CID 174586354
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 59503056
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
The IUPAC name of 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate (CID 90747842) is 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
The canonical SMILES for 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate is CC=CCC1CC(=O)CC1CC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
The InChIKey is SJNZNKZOJJWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-2-3-4-10-5-12(16)6-11(10)7-14(18)19-9-13(17)8-15/h2-3,10-11,13,15,17H,4-9H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate has a molecular weight of 270.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate is sourced from PubChem (CID 90747842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).