(3-methyloxetan-3-yl)methyl 4-phenylbutanoate

C15H20O3 — CID 13123200

IUPAC(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
SMILESCC1(COC(=O)CCCc2ccccc2)COC1
InChIInChI=1S/C15H20O3/c1-15(10-17-11-15)12-18-14(16)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyGAEHQBKPJMWHHX-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.59
Rot. Bonds6

About (3-methyloxetan-3-yl)methyl 4-phenylbutanoate

(3-methyloxetan-3-yl)methyl 4-phenylbutanoate (PubChem CID 13123200) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 4-phenylbutanoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
PubChem CID13123200
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
SMILESCC1(COC(=O)CCCc2ccccc2)COC1
InChIInChI=1S/C15H20O3/c1-15(10-17-11-15)12-18-14(16)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyGAEHQBKPJMWHHX-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
CID 58498505
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
CID 164728573
(3-methyloxetan-3-yl)methyl 4-methoxybutanoate
CID 59196931
trimethylsilyl 4-phenylbutanoate
CID 523833
benzyl 4-phenylbutanoate
CID 11961623
(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate
CID 101046799
bis(3-phenylpropyl) hexanedioate
CID 59854363
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
bis(3-phenylpropyl) decanedioate
CID 91710064
(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 25193791
ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
CID 142830162
2-decyldodecyl 4-phenylbutanoate
CID 129279275

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 4-phenylbutanoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 4-phenylbutanoate (CID 13123200) is (3-methyloxetan-3-yl)methyl 4-phenylbutanoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 4-phenylbutanoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 4-phenylbutanoate is CC1(COC(=O)CCCc2ccccc2)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 4-phenylbutanoate?
The InChIKey is GAEHQBKPJMWHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(10-17-11-15)12-18-14(16)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of (3-methyloxetan-3-yl)methyl 4-phenylbutanoate?
(3-methyloxetan-3-yl)methyl 4-phenylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 4-phenylbutanoate is sourced from PubChem (CID 13123200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).