2-tetradecan-5-yloxybenzoic acid

C21H34O3 — CID 54162173

IUPAC2-tetradecan-5-yloxybenzoic acid
SMILESCCCCCCCCCC(CCCC)Oc1ccccc1C(=O)O
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)24-20-17-13-12-16-19(20)21(22)23/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,22,23)
InChIKeyOPENJTTWKTXTFG-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.46
Rot. Bonds14

About 2-tetradecan-5-yloxybenzoic acid

2-tetradecan-5-yloxybenzoic acid (PubChem CID 54162173) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-tetradecan-5-yloxybenzoic acid.

Molecular Properties

Compound Name2-tetradecan-5-yloxybenzoic acid
PubChem CID54162173
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-tetradecan-5-yloxybenzoic acid
SMILESCCCCCCCCCC(CCCC)Oc1ccccc1C(=O)O
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)24-20-17-13-12-16-19(20)21(22)23/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,22,23)
InChIKeyOPENJTTWKTXTFG-UHFFFAOYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.46
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-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
3-tetradecan-5-yloxyfuran-2-carboxylic acid
CID 21218489
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
decane;phthalic acid
CID 158763790
pentadecan-5-yl 2-methoxybenzoate
CID 531554
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862

Frequently Asked Questions

What is the IUPAC name of 2-tetradecan-5-yloxybenzoic acid?
The IUPAC name of 2-tetradecan-5-yloxybenzoic acid (CID 54162173) is 2-tetradecan-5-yloxybenzoic acid.
What is the SMILES notation for 2-tetradecan-5-yloxybenzoic acid?
The canonical SMILES for 2-tetradecan-5-yloxybenzoic acid is CCCCCCCCCC(CCCC)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-tetradecan-5-yloxybenzoic acid?
The InChIKey is OPENJTTWKTXTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)24-20-17-13-12-16-19(20)21(22)23/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,22,23).
What are the key properties of 2-tetradecan-5-yloxybenzoic acid?
2-tetradecan-5-yloxybenzoic acid has a molecular weight of 334.50 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecan-5-yloxybenzoic acid is sourced from PubChem (CID 54162173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).