methyl 2-(oxan-2-yl)-4-phenylbutanoate

C16H22O3 — CID 175424806

IUPACmethyl 2-(oxan-2-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)C1CCCCO1
InChIInChI=1S/C16H22O3/c1-18-16(17)14(15-9-5-6-12-19-15)11-10-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3
InChIKeyJPHGNDCEHDZFJO-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-(oxan-2-yl)-4-phenylbutanoate

methyl 2-(oxan-2-yl)-4-phenylbutanoate (PubChem CID 175424806) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-(oxan-2-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(oxan-2-yl)-4-phenylbutanoate
PubChem CID175424806
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-(oxan-2-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)C1CCCCO1
InChIInChI=1S/C16H22O3/c1-18-16(17)14(15-9-5-6-12-19-15)11-10-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3
InChIKeyJPHGNDCEHDZFJO-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[1-(oxolan-2-yl)ethyl]-4-phenylbutanamide
CID 114925311
1-[1-(oxolan-2-yl)ethyl]-3-(4-phenylbutan-2-yl)urea
CID 134006695
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
1-(oxan-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 115794372
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-oxolan-2-yl]propanoate
CID 170255846
(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392115
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-phenylpropanamide
CID 7346632
(2R)-2-(1-bromo-3-phenylpropyl)oxolane
CID 139247608
dimethyl 2-(oxolan-2-yl)butanedioate
CID 3877780

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-2-yl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(oxan-2-yl)-4-phenylbutanoate (CID 175424806) is methyl 2-(oxan-2-yl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(oxan-2-yl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(oxan-2-yl)-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)C1CCCCO1.
What is the InChIKey of methyl 2-(oxan-2-yl)-4-phenylbutanoate?
The InChIKey is JPHGNDCEHDZFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-18-16(17)14(15-9-5-6-12-19-15)11-10-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3.
What are the key properties of methyl 2-(oxan-2-yl)-4-phenylbutanoate?
methyl 2-(oxan-2-yl)-4-phenylbutanoate has a molecular weight of 262.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-2-yl)-4-phenylbutanoate is sourced from PubChem (CID 175424806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).