[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate

C23H42O4 — CID 14188593

IUPAC[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(27-20(3)24)19(2)26-23(21)25/h19,21-22H,4-18H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyHWIGHJORRZMKNT-ILWGZMRPSA-N
MW382.59 g/mol
LogP6.35
Rot. Bonds16

About [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate

[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate (PubChem CID 14188593) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
PubChem CID14188593
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(27-20(3)24)19(2)26-23(21)25/h19,21-22H,4-18H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyHWIGHJORRZMKNT-ILWGZMRPSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
Triisostearin
CID 168634
Polyglyceryl-2 Tetraisostearate
CID 102523418
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
Isohexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
CID 111921
Isooctadecanoic acid, 1,1'-(1-methyl-1,2-ethanediyl) ester
CID 111927
Triheptylundecanoin
CID 15789864
[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
CID 131778213

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate (CID 14188593) is [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate is CCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate?
The InChIKey is HWIGHJORRZMKNT-ILWGZMRPSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(27-20(3)24)19(2)26-23(21)25/h19,21-22H,4-18H2,1-3H3/t19-,21-,22+/m0/s1.
What are the key properties of [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate?
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate has a molecular weight of 382.59 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 14188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).