4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid

C17H26O3 — CID 14793841

IUPAC4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
SMILESCCCCCC[C@H](C)OCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-14(2)20-13-12-15-8-10-16(11-9-15)17(18)19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyNKNZBBCOMBJMPA-AWEZNQCLSA-N
MW278.39 g/mol
LogP4.30
Rot. Bonds10

About 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid

4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid (PubChem CID 14793841) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
PubChem CID14793841
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
SMILESCCCCCC[C@H](C)OCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-14(2)20-13-12-15-8-10-16(11-9-15)17(18)19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyNKNZBBCOMBJMPA-AWEZNQCLSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.30
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

4-(6-hexoxyheptyl)benzoic acid
CID 139683133
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid (CID 14793841) is 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid is CCCCCC[C@H](C)OCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid?
The InChIKey is NKNZBBCOMBJMPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-14(2)20-13-12-15-8-10-16(11-9-15)17(18)19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid?
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid is sourced from PubChem (CID 14793841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).