2-hexadec-2-ynoxybenzoic acid

C23H34O3 — CID 139706146

IUPAC2-hexadec-2-ynoxybenzoic acid
SMILESCCCCCCCCCCCCCC#CCOc1ccccc1C(=O)O
InChIInChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-13,20H2,1H3,(H,24,25)
InChIKeyDRTGMVIIWRVIPV-UHFFFAOYSA-N
MW358.52 g/mol
LogP6.47
Rot. Bonds14

About 2-hexadec-2-ynoxybenzoic acid

2-hexadec-2-ynoxybenzoic acid (PubChem CID 139706146) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-hexadec-2-ynoxybenzoic acid.

Molecular Properties

Compound Name2-hexadec-2-ynoxybenzoic acid
PubChem CID139706146
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-hexadec-2-ynoxybenzoic acid
SMILESCCCCCCCCCCCCCC#CCOc1ccccc1C(=O)O
InChIInChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-13,20H2,1H3,(H,24,25)
InChIKeyDRTGMVIIWRVIPV-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexadec-2-ynoxybenzoic acid?
The IUPAC name of 2-hexadec-2-ynoxybenzoic acid (CID 139706146) is 2-hexadec-2-ynoxybenzoic acid.
What is the SMILES notation for 2-hexadec-2-ynoxybenzoic acid?
The canonical SMILES for 2-hexadec-2-ynoxybenzoic acid is CCCCCCCCCCCCCC#CCOc1ccccc1C(=O)O.
What is the InChIKey of 2-hexadec-2-ynoxybenzoic acid?
The InChIKey is DRTGMVIIWRVIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-13,20H2,1H3,(H,24,25).
What are the key properties of 2-hexadec-2-ynoxybenzoic acid?
2-hexadec-2-ynoxybenzoic acid has a molecular weight of 358.52 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-2-ynoxybenzoic acid is sourced from PubChem (CID 139706146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).