2-dodecoxy-3-phenoxypropanoic acid

C21H34O4 — CID 54526950

IUPAC2-dodecoxy-3-phenoxypropanoic acid
SMILESCCCCCCCCCCCCOC(COc1ccccc1)C(=O)O
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-14-17-24-20(21(22)23)18-25-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,22,23)
InChIKeyYTUGBUSVLDBSEH-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.46
Rot. Bonds16

About 2-dodecoxy-3-phenoxypropanoic acid

2-dodecoxy-3-phenoxypropanoic acid (PubChem CID 54526950) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-dodecoxy-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-dodecoxy-3-phenoxypropanoic acid
PubChem CID54526950
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2-dodecoxy-3-phenoxypropanoic acid
SMILESCCCCCCCCCCCCOC(COc1ccccc1)C(=O)O
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-14-17-24-20(21(22)23)18-25-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,22,23)
InChIKeyYTUGBUSVLDBSEH-UHFFFAOYSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
2-ethoxy-3-phenoxypropanoic acid
CID 63074298
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
pentoxybenzene;undecane
CID 174778179
2-ethoxy-3-(4-propoxyphenoxy)propanoic acid
CID 63074316
2-decoxydecanoic acid
CID 152638766
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
2-nonadecoxybutanedioic acid
CID 122611322
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3-phenoxypropanoic acid?
The IUPAC name of 2-dodecoxy-3-phenoxypropanoic acid (CID 54526950) is 2-dodecoxy-3-phenoxypropanoic acid.
What is the SMILES notation for 2-dodecoxy-3-phenoxypropanoic acid?
The canonical SMILES for 2-dodecoxy-3-phenoxypropanoic acid is CCCCCCCCCCCCOC(COc1ccccc1)C(=O)O.
What is the InChIKey of 2-dodecoxy-3-phenoxypropanoic acid?
The InChIKey is YTUGBUSVLDBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-14-17-24-20(21(22)23)18-25-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,22,23).
What are the key properties of 2-dodecoxy-3-phenoxypropanoic acid?
2-dodecoxy-3-phenoxypropanoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3-phenoxypropanoic acid is sourced from PubChem (CID 54526950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).