[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate

C16H26O4 — CID 10945925

IUPAC[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate
SMILESC=CCCCCCCCC1C(=O)O[C@@H](C)C1OC(C)=O
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-11-14-15(20-13(3)17)12(2)19-16(14)18/h4,12,14-15H,1,5-11H2,2-3H3/t12-,14?,15?/m0/s1
InChIKeyGVMYFDDNLFLZLN-GRTSSRMGSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds9

About [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate

[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate (PubChem CID 10945925) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate
PubChem CID10945925
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate
SMILESC=CCCCCCCCC1C(=O)O[C@@H](C)C1OC(C)=O
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-11-14-15(20-13(3)17)12(2)19-16(14)18/h4,12,14-15H,1,5-11H2,2-3H3/t12-,14?,15?/m0/s1
InChIKeyGVMYFDDNLFLZLN-GRTSSRMGSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
[(2R,3R,4R)-4-[(11Z)-hexadeca-11,15-dien-7,9-diynyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 145950626
[(2R,3R,4R)-4-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 145953288
[(2R,3R,4R)-2-methyl-4-[(13E)-octadeca-13,17-dien-9,11-diynyl]-5-oxooxolan-3-yl] acetate
CID 145954028
amphiasterin B1
CID 44418803
(3aS,5S,6aS)-5,6a-diethyl-5-[(E,4R)-4-ethyloct-5-enyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
CID 11067247
Megislactone
CID 11730500
amphiasterin B2
CID 44418801
(4R,5R)-5-heptyl-4-pent-4-en-2-yloxyoxolan-2-one
CID 44426427
(4R,5R)-4-ethenyl-5-tridecyloxolan-2-one
CID 53355543
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate (CID 10945925) is [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate is C=CCCCCCCCC1C(=O)O[C@@H](C)C1OC(C)=O.
What is the InChIKey of [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate?
The InChIKey is GVMYFDDNLFLZLN-GRTSSRMGSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-11-14-15(20-13(3)17)12(2)19-16(14)18/h4,12,14-15H,1,5-11H2,2-3H3/t12-,14?,15?/m0/s1.
What are the key properties of [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate?
[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 10945925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).