oxane;3-phenylpropanoic acid

C14H20O3 — CID 175586375

IUPACoxane;3-phenylpropanoic acid
SMILESC1CCOCC1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C5H10O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H,6-7H2,(H,10,11);1-5H2
InChIKeyCGRFATWPZRSQNA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.89
Rot. Bonds3

About oxane;3-phenylpropanoic acid

oxane;3-phenylpropanoic acid (PubChem CID 175586375) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is oxane;3-phenylpropanoic acid.

Molecular Properties

Compound Nameoxane;3-phenylpropanoic acid
PubChem CID175586375
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameoxane;3-phenylpropanoic acid
SMILESC1CCOCC1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C5H10O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H,6-7H2,(H,10,11);1-5H2
InChIKeyCGRFATWPZRSQNA-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 70210247
CID 11039089
CID 11039089
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Frequently Asked Questions

What is the IUPAC name of oxane;3-phenylpropanoic acid?
The IUPAC name of oxane;3-phenylpropanoic acid (CID 175586375) is oxane;3-phenylpropanoic acid.
What is the SMILES notation for oxane;3-phenylpropanoic acid?
The canonical SMILES for oxane;3-phenylpropanoic acid is C1CCOCC1.O=C(O)CCc1ccccc1.
What is the InChIKey of oxane;3-phenylpropanoic acid?
The InChIKey is CGRFATWPZRSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C5H10O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H,6-7H2,(H,10,11);1-5H2.
What are the key properties of oxane;3-phenylpropanoic acid?
oxane;3-phenylpropanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxane;3-phenylpropanoic acid is sourced from PubChem (CID 175586375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).