(4S,5S)-4-ethenyl-5-octyloxolan-2-one

C14H24O2 — CID 11470142

IUPAC(4S,5S)-4-ethenyl-5-octyloxolan-2-one
SMILESC=C[C@@H]1CC(=O)O[C@H]1CCCCCCCC
InChIInChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-13-12(4-2)11-14(15)16-13/h4,12-13H,2-3,5-11H2,1H3/t12-,13+/m1/s1
InChIKeyUXNJWFSYZRDFPM-OLZOCXBDSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds8

About (4S,5S)-4-ethenyl-5-octyloxolan-2-one

(4S,5S)-4-ethenyl-5-octyloxolan-2-one (PubChem CID 11470142) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4S,5S)-4-ethenyl-5-octyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-ethenyl-5-octyloxolan-2-one
PubChem CID11470142
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4S,5S)-4-ethenyl-5-octyloxolan-2-one
SMILESC=C[C@@H]1CC(=O)O[C@H]1CCCCCCCC
InChIInChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-13-12(4-2)11-14(15)16-13/h4,12-13H,2-3,5-11H2,1H3/t12-,13+/m1/s1
InChIKeyUXNJWFSYZRDFPM-OLZOCXBDSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 120045
Oxopelenolide a
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(3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 10820951
(3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449321
2-Cyclopentene-1-acetic acid, 1-methylheptyl ester
CID 175576
Eicosenylsuccinic anhydride
CID 103798
Citronellene lactone
CID 108533
2,5-Furandione, dihydro-3-(tetradecen-1-yl)-
CID 118105
2,5-Furandione, dihydro-3-(pentapropenyl)-
CID 5748778
(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
CID 91694425

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethenyl-5-octyloxolan-2-one?
The IUPAC name of (4S,5S)-4-ethenyl-5-octyloxolan-2-one (CID 11470142) is (4S,5S)-4-ethenyl-5-octyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-ethenyl-5-octyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-ethenyl-5-octyloxolan-2-one is C=C[C@@H]1CC(=O)O[C@H]1CCCCCCCC.
What is the InChIKey of (4S,5S)-4-ethenyl-5-octyloxolan-2-one?
The InChIKey is UXNJWFSYZRDFPM-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-13-12(4-2)11-14(15)16-13/h4,12-13H,2-3,5-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4S,5S)-4-ethenyl-5-octyloxolan-2-one?
(4S,5S)-4-ethenyl-5-octyloxolan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethenyl-5-octyloxolan-2-one is sourced from PubChem (CID 11470142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).