2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H20O3 — CID 65393462

IUPAC2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCCc2ccccc2)CC2CCC1O2
InChIInChI=1S/C16H20O3/c17-15(18)16(11-13-8-9-14(16)19-13)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,18)
InChIKeyXQLBZLQOACETGA-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.03
Rot. Bonds5

About 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65393462) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65393462
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCCc2ccccc2)CC2CCC1O2
InChIInChI=1S/C16H20O3/c17-15(18)16(11-13-8-9-14(16)19-13)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,18)
InChIKeyXQLBZLQOACETGA-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83169484
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79711558
2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
CID 155915327
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 155912272
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
[2-methyl-1-(3-phenylpropyl)cyclopropyl]methanol
CID 20672612
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 65393462) is 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(CCCc2ccccc2)CC2CCC1O2.
What is the InChIKey of 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XQLBZLQOACETGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-15(18)16(11-13-8-9-14(16)19-13)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,18).
What are the key properties of 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).