3-phenylmethoxy-5-undecyloxolan-2-one

C22H34O3 — CID 140613316

IUPAC3-phenylmethoxy-5-undecyloxolan-2-one
SMILESCCCCCCCCCCCC1CC(OCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-13-16-20-17-21(22(23)25-20)24-18-19-14-11-10-12-15-19/h10-12,14-15,20-21H,2-9,13,16-18H2,1H3
InChIKeyNDCLKUNRCIJFSA-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.81
Rot. Bonds13

About 3-phenylmethoxy-5-undecyloxolan-2-one

3-phenylmethoxy-5-undecyloxolan-2-one (PubChem CID 140613316) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-phenylmethoxy-5-undecyloxolan-2-one.

Molecular Properties

Compound Name3-phenylmethoxy-5-undecyloxolan-2-one
PubChem CID140613316
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name3-phenylmethoxy-5-undecyloxolan-2-one
SMILESCCCCCCCCCCCC1CC(OCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-13-16-20-17-21(22(23)25-20)24-18-19-14-11-10-12-15-19/h10-12,14-15,20-21H,2-9,13,16-18H2,1H3
InChIKeyNDCLKUNRCIJFSA-UHFFFAOYSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
3-chloro-5-octyloxolan-2-one
CID 3017732
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
(3R,4S)-4-pentyl-3-phenylmethoxyazetidin-2-one
CID 10467157
5-dodecyl-3-phenyl-1,3-oxazolidin-2-one
CID 23270939
N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide
CID 29063809
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 59180469

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-5-undecyloxolan-2-one?
The IUPAC name of 3-phenylmethoxy-5-undecyloxolan-2-one (CID 140613316) is 3-phenylmethoxy-5-undecyloxolan-2-one.
What is the SMILES notation for 3-phenylmethoxy-5-undecyloxolan-2-one?
The canonical SMILES for 3-phenylmethoxy-5-undecyloxolan-2-one is CCCCCCCCCCCC1CC(OCc2ccccc2)C(=O)O1.
What is the InChIKey of 3-phenylmethoxy-5-undecyloxolan-2-one?
The InChIKey is NDCLKUNRCIJFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-13-16-20-17-21(22(23)25-20)24-18-19-14-11-10-12-15-19/h10-12,14-15,20-21H,2-9,13,16-18H2,1H3.
What are the key properties of 3-phenylmethoxy-5-undecyloxolan-2-one?
3-phenylmethoxy-5-undecyloxolan-2-one has a molecular weight of 346.51 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-5-undecyloxolan-2-one is sourced from PubChem (CID 140613316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).