[(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate

C18H32O4 — CID 13129262

IUPAC[(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@@H]1CCCC(=O)O1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17-/m0/s1
InChIKeySPOXUSGCKOQPRB-IRXDYDNUSA-N
MW312.45 g/mol
LogP4.54
Rot. Bonds11

About [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate

[(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate (PubChem CID 13129262) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate
PubChem CID13129262
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@@H]1CCCC(=O)O1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17-/m0/s1
InChIKeySPOXUSGCKOQPRB-IRXDYDNUSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.54
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

Isopropyl Myristate
CID 8042
Tricaprylin
CID 10850
Isopropyl Palmitate
CID 8907
Tricaprin
CID 69310
Delta-Octalactone
CID 12777
delta-Decalactone
CID 12810
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
delta-UNDECALACTONE
CID 61204
delta-Dodecalactone
CID 12844
Triheptanoin
CID 69286

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate?
The IUPAC name of [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate (CID 13129262) is [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate?
The canonical SMILES for [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate is CCCCCCCCCC[C@H](OC(C)=O)[C@@H]1CCCC(=O)O1.
What is the InChIKey of [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate?
The InChIKey is SPOXUSGCKOQPRB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate?
[(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate has a molecular weight of 312.45 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-6-oxooxan-2-yl]undecyl] acetate is sourced from PubChem (CID 13129262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).