2-[(2R)-octan-2-yl]oxybenzoic acid

C15H22O3 — CID 29003628

IUPAC2-[(2R)-octan-2-yl]oxybenzoic acid
SMILESCCCCCC[C@@H](C)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-4-5-6-9-12(2)18-14-11-8-7-10-13(14)15(16)17/h7-8,10-12H,3-6,9H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyJIAIETCGMOFIGR-GFCCVEGCSA-N
MW250.34 g/mol
LogP4.12
Rot. Bonds8

About 2-[(2R)-octan-2-yl]oxybenzoic acid

2-[(2R)-octan-2-yl]oxybenzoic acid (PubChem CID 29003628) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2R)-octan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(2R)-octan-2-yl]oxybenzoic acid
PubChem CID29003628
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2R)-octan-2-yl]oxybenzoic acid
SMILESCCCCCC[C@@H](C)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-4-5-6-9-12(2)18-14-11-8-7-10-13(14)15(16)17/h7-8,10-12H,3-6,9H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyJIAIETCGMOFIGR-GFCCVEGCSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.12
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

2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
2-tetradecan-5-yloxybenzoic acid
CID 54162173
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
CID 142728021
1-(2-heptan-2-yloxyphenyl)prop-2-yn-1-one
CID 89332847
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-octan-2-yl]oxybenzoic acid?
The IUPAC name of 2-[(2R)-octan-2-yl]oxybenzoic acid (CID 29003628) is 2-[(2R)-octan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-[(2R)-octan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-[(2R)-octan-2-yl]oxybenzoic acid is CCCCCC[C@@H](C)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2R)-octan-2-yl]oxybenzoic acid?
The InChIKey is JIAIETCGMOFIGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-6-9-12(2)18-14-11-8-7-10-13(14)15(16)17/h7-8,10-12H,3-6,9H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of 2-[(2R)-octan-2-yl]oxybenzoic acid?
2-[(2R)-octan-2-yl]oxybenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-octan-2-yl]oxybenzoic acid is sourced from PubChem (CID 29003628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).