(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate

C25H36O4 — CID 74052807

IUPAC(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate
SMILESCCC=CCC=CCC=CCC=CCC=CCCC1C(=O)OC(C)C1OC(C)=O
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(29-22(3)26)21(2)28-25(23)27/h5-6,8-9,11-12,14-15,17-18,21,23-24H,4,7,10,13,16,19-20H2,1-3H3
InChIKeyLFCWALIIPYISGL-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.01
Rot. Bonds13

About (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate

(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate (PubChem CID 74052807) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate
PubChem CID74052807
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate
SMILESCCC=CCC=CCC=CCC=CCC=CCCC1C(=O)OC(C)C1OC(C)=O
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(29-22(3)26)21(2)28-25(23)27/h5-6,8-9,11-12,14-15,17-18,21,23-24H,4,7,10,13,16,19-20H2,1-3H3
InChIKeyLFCWALIIPYISGL-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate with MolForge

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Related Compounds

[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 10801075
5-[(Z)-hex-3-enyl]-3-methyloxolan-2-one
CID 70117753
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate
CID 174596097
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate
CID 67724060
[(3Z,8Z)-tetradeca-3,8,11-trienyl] acetate
CID 150495020
3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
(9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide
CID 135163844
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate?
The IUPAC name of (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate (CID 74052807) is (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate.
What is the SMILES notation for (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate?
The canonical SMILES for (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate is CCC=CCC=CCC=CCC=CCC=CCCC1C(=O)OC(C)C1OC(C)=O.
What is the InChIKey of (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate?
The InChIKey is LFCWALIIPYISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(29-22(3)26)21(2)28-25(23)27/h5-6,8-9,11-12,14-15,17-18,21,23-24H,4,7,10,13,16,19-20H2,1-3H3.
What are the key properties of (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate?
(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate has a molecular weight of 400.56 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate is sourced from PubChem (CID 74052807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).