2-(3-dodecoxycarbonylphenoxy)butanoic acid

C23H36O5 — CID 20559615

IUPAC2-(3-dodecoxycarbonylphenoxy)butanoic acid
SMILESCCCCCCCCCCCCOC(=O)c1cccc(OC(CC)C(=O)O)c1
InChIInChI=1S/C23H36O5/c1-3-5-6-7-8-9-10-11-12-13-17-27-23(26)19-15-14-16-20(18-19)28-21(4-2)22(24)25/h14-16,18,21H,3-13,17H2,1-2H3,(H,24,25)
InChIKeyJUGQTUZMIVAESE-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.01
Rot. Bonds16

About 2-(3-dodecoxycarbonylphenoxy)butanoic acid

2-(3-dodecoxycarbonylphenoxy)butanoic acid (PubChem CID 20559615) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-(3-dodecoxycarbonylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(3-dodecoxycarbonylphenoxy)butanoic acid
PubChem CID20559615
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name2-(3-dodecoxycarbonylphenoxy)butanoic acid
SMILESCCCCCCCCCCCCOC(=O)c1cccc(OC(CC)C(=O)O)c1
InChIInChI=1S/C23H36O5/c1-3-5-6-7-8-9-10-11-12-13-17-27-23(26)19-15-14-16-20(18-19)28-21(4-2)22(24)25/h14-16,18,21H,3-13,17H2,1-2H3,(H,24,25)
InChIKeyJUGQTUZMIVAESE-UHFFFAOYSA-N
XLogP6.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
methane;pentyl 3-methoxybenzoate
CID 175424879
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
hexyl benzoate
CID 23235
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecoxycarbonylphenoxy)butanoic acid?
The IUPAC name of 2-(3-dodecoxycarbonylphenoxy)butanoic acid (CID 20559615) is 2-(3-dodecoxycarbonylphenoxy)butanoic acid.
What is the SMILES notation for 2-(3-dodecoxycarbonylphenoxy)butanoic acid?
The canonical SMILES for 2-(3-dodecoxycarbonylphenoxy)butanoic acid is CCCCCCCCCCCCOC(=O)c1cccc(OC(CC)C(=O)O)c1.
What is the InChIKey of 2-(3-dodecoxycarbonylphenoxy)butanoic acid?
The InChIKey is JUGQTUZMIVAESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-5-6-7-8-9-10-11-12-13-17-27-23(26)19-15-14-16-20(18-19)28-21(4-2)22(24)25/h14-16,18,21H,3-13,17H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-dodecoxycarbonylphenoxy)butanoic acid?
2-(3-dodecoxycarbonylphenoxy)butanoic acid has a molecular weight of 392.54 g/mol, XLogP of 6.01, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecoxycarbonylphenoxy)butanoic acid is sourced from PubChem (CID 20559615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).