3-(4-methylideneoxetan-2-yl)propyl benzoate

C14H16O3 — CID 102089336

IUPAC3-(4-methylideneoxetan-2-yl)propyl benzoate
SMILESC=C1CC(CCCOC(=O)c2ccccc2)O1
InChIInChI=1S/C14H16O3/c1-11-10-13(17-11)8-5-9-16-14(15)12-6-3-2-4-7-12/h2-4,6-7,13H,1,5,8-10H2
InChIKeyVVIQMZIVWBSCAJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.93
Rot. Bonds5

About 3-(4-methylideneoxetan-2-yl)propyl benzoate

3-(4-methylideneoxetan-2-yl)propyl benzoate (PubChem CID 102089336) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(4-methylideneoxetan-2-yl)propyl benzoate.

Molecular Properties

Compound Name3-(4-methylideneoxetan-2-yl)propyl benzoate
PubChem CID102089336
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(4-methylideneoxetan-2-yl)propyl benzoate
SMILESC=C1CC(CCCOC(=O)c2ccccc2)O1
InChIInChI=1S/C14H16O3/c1-11-10-13(17-11)8-5-9-16-14(15)12-6-3-2-4-7-12/h2-4,6-7,13H,1,5,8-10H2
InChIKeyVVIQMZIVWBSCAJ-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.93
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

2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081
pentyl benzoate;2-propyloxirane
CID 174770371
12-chlorododecyl benzoate
CID 89400525
(111C)butyl benzoate
CID 11994383
4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate
CID 10339995
4,4-dichlorobutyl benzoate
CID 154188373
3-(methylideneamino)propyl benzoate
CID 175865335
3-aminopropyl benzoate;ethane
CID 144783067
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylideneoxetan-2-yl)propyl benzoate?
The IUPAC name of 3-(4-methylideneoxetan-2-yl)propyl benzoate (CID 102089336) is 3-(4-methylideneoxetan-2-yl)propyl benzoate.
What is the SMILES notation for 3-(4-methylideneoxetan-2-yl)propyl benzoate?
The canonical SMILES for 3-(4-methylideneoxetan-2-yl)propyl benzoate is C=C1CC(CCCOC(=O)c2ccccc2)O1.
What is the InChIKey of 3-(4-methylideneoxetan-2-yl)propyl benzoate?
The InChIKey is VVIQMZIVWBSCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-11-10-13(17-11)8-5-9-16-14(15)12-6-3-2-4-7-12/h2-4,6-7,13H,1,5,8-10H2.
What are the key properties of 3-(4-methylideneoxetan-2-yl)propyl benzoate?
3-(4-methylideneoxetan-2-yl)propyl benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylideneoxetan-2-yl)propyl benzoate is sourced from PubChem (CID 102089336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).