1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate

C22H38O5 — CID 11349581

IUPAC1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate
SMILESCCCCCCCCCCCCCCC(OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27-18(2)23)22(26)19(24)16-17-20(22)25/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21?,22-/m0/s1
InChIKeyBZLYHECXGCSJJM-LLLPINGXSA-N
MW382.54 g/mol
LogP4.24
Rot. Bonds15

About 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate

1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate (PubChem CID 11349581) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate.

Molecular Properties

Compound Name1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate
PubChem CID11349581
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate
SMILESCCCCCCCCCCCCCCC(OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27-18(2)23)22(26)19(24)16-17-20(22)25/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21?,22-/m0/s1
InChIKeyBZLYHECXGCSJJM-LLLPINGXSA-N
XLogP4.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 162967007
1-acetyloxytetradecyl acetate
CID 88785738
[(3S)-nonan-3-yl] acetate
CID 76967958
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(3R)-2-(1-hydroxytridecyl)cyclopent-4-ene-1,2,3-triol
CID 11347569
1-iododecyl acetate
CID 155063034
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
3-hydroxyhexadecan-4-yl acetate
CID 59845354
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate?
The IUPAC name of 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate (CID 11349581) is 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate.
What is the SMILES notation for 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate?
The canonical SMILES for 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate is CCCCCCCCCCCCCCC(OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O.
What is the InChIKey of 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate?
The InChIKey is BZLYHECXGCSJJM-LLLPINGXSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27-18(2)23)22(26)19(24)16-17-20(22)25/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21?,22-/m0/s1.
What are the key properties of 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate?
1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate has a molecular weight of 382.54 g/mol, XLogP of 4.24, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate is sourced from PubChem (CID 11349581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).