2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid

C14H20O5 — CID 103377987

IUPAC2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
SMILESCCCOc1cccc(C(OCCCO)C(=O)O)c1
InChIInChI=1S/C14H20O5/c1-2-8-18-12-6-3-5-11(10-12)13(14(16)17)19-9-4-7-15/h3,5-6,10,13,15H,2,4,7-9H2,1H3,(H,16,17)
InChIKeyMFUMFHXTXDFFAR-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.00
Rot. Bonds9

About 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid

2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid (PubChem CID 103377987) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
PubChem CID103377987
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
SMILESCCCOc1cccc(C(OCCCO)C(=O)O)c1
InChIInChI=1S/C14H20O5/c1-2-8-18-12-6-3-5-11(10-12)13(14(16)17)19-9-4-7-15/h3,5-6,10,13,15H,2,4,7-9H2,1H3,(H,16,17)
InChIKeyMFUMFHXTXDFFAR-UHFFFAOYSA-N
XLogP2.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyphenyl)-2-propoxyacetic acid
CID 83224813
2-(3-propoxyphenyl)butanoic acid
CID 54432962
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
2-(3-hydroxypropoxy)-2-(4-phenylphenyl)acetic acid
CID 103378054
2-(3,5-dichlorophenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224723
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
4-amino-3-(3-propoxyphenyl)pentan-1-ol
CID 66092391
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
1-(3-butoxyphenyl)propan-1-ol
CID 83953800

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid (CID 103377987) is 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid is CCCOc1cccc(C(OCCCO)C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid?
The InChIKey is MFUMFHXTXDFFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-8-18-12-6-3-5-11(10-12)13(14(16)17)19-9-4-7-15/h3,5-6,10,13,15H,2,4,7-9H2,1H3,(H,16,17).
What are the key properties of 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid?
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid has a molecular weight of 268.31 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid is sourced from PubChem (CID 103377987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).