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

C23H34O4 — CID 102055325

IUPAC[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
SMILESCCCCCCCCCC[C@H](OC(=O)c1ccccc1)[C@H]1CCCC(=O)O1
InChIInChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-12-16-21(20-17-13-18-22(24)26-20)27-23(25)19-14-10-9-11-15-19/h9-11,14-15,20-21H,2-8,12-13,16-18H2,1H3/t20-,21+/m1/s1
InChIKeyYPAKLNCPAWTPPY-RTWAWAEBSA-N
MW374.52 g/mol
LogP5.84
Rot. Bonds12

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

[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate (PubChem CID 102055325) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
PubChem CID102055325
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
SMILESCCCCCCCCCC[C@H](OC(=O)c1ccccc1)[C@H]1CCCC(=O)O1
InChIInChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-12-16-21(20-17-13-18-22(24)26-20)27-23(25)19-14-10-9-11-15-19/h9-11,14-15,20-21H,2-8,12-13,16-18H2,1H3/t20-,21+/m1/s1
InChIKeyYPAKLNCPAWTPPY-RTWAWAEBSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.84
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

1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
1-hydroxydecyl benzoate
CID 54112556
octan-3-yl benzoate
CID 12820016
[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
CID 10006193
decan-4-yl benzoate
CID 13141769
1-phenylhexyl benzoate
CID 57263824
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(1S)-2-hydroxy-1-[(2R)-5-oxooxolan-2-yl]ethyl] tetradecanoate
CID 10522262
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate?
The IUPAC name of [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate (CID 102055325) is [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate.
What is the SMILES notation for [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate?
The canonical SMILES for [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate is CCCCCCCCCC[C@H](OC(=O)c1ccccc1)[C@H]1CCCC(=O)O1.
What is the InChIKey of [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate?
The InChIKey is YPAKLNCPAWTPPY-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-12-16-21(20-17-13-18-22(24)26-20)27-23(25)19-14-10-9-11-15-19/h9-11,14-15,20-21H,2-8,12-13,16-18H2,1H3/t20-,21+/m1/s1.
What are the key properties of [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate?
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate has a molecular weight of 374.52 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate is sourced from PubChem (CID 102055325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).