(1-hydroxycyclobutyl) 3-phenylpropanoate

C13H16O3 — CID 175188270

IUPAC(1-hydroxycyclobutyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC1(O)CCC1
InChIInChI=1S/C13H16O3/c14-12(16-13(15)9-4-10-13)8-7-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2
InChIKeyIVIAOAMTDIXATD-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds4

About (1-hydroxycyclobutyl) 3-phenylpropanoate

(1-hydroxycyclobutyl) 3-phenylpropanoate (PubChem CID 175188270) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1-hydroxycyclobutyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(1-hydroxycyclobutyl) 3-phenylpropanoate
PubChem CID175188270
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1-hydroxycyclobutyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC1(O)CCC1
InChIInChI=1S/C13H16O3/c14-12(16-13(15)9-4-10-13)8-7-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2
InChIKeyIVIAOAMTDIXATD-UHFFFAOYSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
dichloromethyl 3-phenylpropanoate
CID 174396202
phosphono 3-phenylpropanoate
CID 57243225
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
CID 70464798
CID 70464798
carbamoyl 3-phenylpropanoate
CID 56614916
azane;benzyl 3-phenylpropanoate
CID 175136325
propanoyl 3-phenylpropanoate
CID 19437711
3-phenylpropanoyloxymethanesulfinic acid
CID 174593913
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
bis(1-benzylsulfanylcyclohexyl) pentanedioate
CID 174218622

Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclobutyl) 3-phenylpropanoate?
The IUPAC name of (1-hydroxycyclobutyl) 3-phenylpropanoate (CID 175188270) is (1-hydroxycyclobutyl) 3-phenylpropanoate.
What is the SMILES notation for (1-hydroxycyclobutyl) 3-phenylpropanoate?
The canonical SMILES for (1-hydroxycyclobutyl) 3-phenylpropanoate is O=C(CCc1ccccc1)OC1(O)CCC1.
What is the InChIKey of (1-hydroxycyclobutyl) 3-phenylpropanoate?
The InChIKey is IVIAOAMTDIXATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-12(16-13(15)9-4-10-13)8-7-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2.
What are the key properties of (1-hydroxycyclobutyl) 3-phenylpropanoate?
(1-hydroxycyclobutyl) 3-phenylpropanoate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclobutyl) 3-phenylpropanoate is sourced from PubChem (CID 175188270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).