3-(3-phenylpropoxy)pentanoic acid

C14H20O3 — CID 114992417

IUPAC3-(3-phenylpropoxy)pentanoic acid
SMILESCCC(CC(=O)O)OCCCc1ccccc1
InChIInChI=1S/C14H20O3/c1-2-13(11-14(15)16)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)
InChIKeyZEPKXBAYYFDDHC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.89
Rot. Bonds8

About 3-(3-phenylpropoxy)pentanoic acid

3-(3-phenylpropoxy)pentanoic acid (PubChem CID 114992417) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(3-phenylpropoxy)pentanoic acid.

Molecular Properties

Compound Name3-(3-phenylpropoxy)pentanoic acid
PubChem CID114992417
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(3-phenylpropoxy)pentanoic acid
SMILESCCC(CC(=O)O)OCCCc1ccccc1
InChIInChI=1S/C14H20O3/c1-2-13(11-14(15)16)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)
InChIKeyZEPKXBAYYFDDHC-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-phenylmethoxypentanoic acid
CID 57355663
3-(3-hydroxypropoxy)pentanoic acid
CID 114988912
N-methyl-2-(3-phenylpropoxy)pentan-1-amine
CID 83045802
3-(2-phenylethoxy)butanoic acid
CID 43536152
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
CID 57018513
heptylbenzene;3-methylbutanoic acid
CID 155109045
1-phenylpentan-3-yl formate
CID 58248129
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
CID 91246186
butylbenzene;carbonic acid
CID 158278492
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropoxy)pentanoic acid?
The IUPAC name of 3-(3-phenylpropoxy)pentanoic acid (CID 114992417) is 3-(3-phenylpropoxy)pentanoic acid.
What is the SMILES notation for 3-(3-phenylpropoxy)pentanoic acid?
The canonical SMILES for 3-(3-phenylpropoxy)pentanoic acid is CCC(CC(=O)O)OCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropoxy)pentanoic acid?
The InChIKey is ZEPKXBAYYFDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-13(11-14(15)16)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16).
What are the key properties of 3-(3-phenylpropoxy)pentanoic acid?
3-(3-phenylpropoxy)pentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropoxy)pentanoic acid is sourced from PubChem (CID 114992417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).