5-hept-6-ynyl-2,3-dihydroxybenzoic acid

C14H16O4 — CID 151953469

IUPAC5-hept-6-ynyl-2,3-dihydroxybenzoic acid
SMILESC#CCCCCCc1cc(O)c(O)c(C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-2-3-4-5-6-7-10-8-11(14(17)18)13(16)12(15)9-10/h1,8-9,15-16H,3-7H2,(H,17,18)
InChIKeyTXDKXSGJVXRPGG-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.53
Rot. Bonds6

About 5-hept-6-ynyl-2,3-dihydroxybenzoic acid

5-hept-6-ynyl-2,3-dihydroxybenzoic acid (PubChem CID 151953469) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-hept-6-ynyl-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-hept-6-ynyl-2,3-dihydroxybenzoic acid
PubChem CID151953469
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-hept-6-ynyl-2,3-dihydroxybenzoic acid
SMILESC#CCCCCCc1cc(O)c(O)c(C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-2-3-4-5-6-7-10-8-11(14(17)18)13(16)12(15)9-10/h1,8-9,15-16H,3-7H2,(H,17,18)
InChIKeyTXDKXSGJVXRPGG-UHFFFAOYSA-N
XLogP2.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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2-fluoro-4-(hex-5-ynylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-hept-6-ynyl-2,3-dihydroxybenzoic acid?
The IUPAC name of 5-hept-6-ynyl-2,3-dihydroxybenzoic acid (CID 151953469) is 5-hept-6-ynyl-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 5-hept-6-ynyl-2,3-dihydroxybenzoic acid?
The canonical SMILES for 5-hept-6-ynyl-2,3-dihydroxybenzoic acid is C#CCCCCCc1cc(O)c(O)c(C(=O)O)c1.
What is the InChIKey of 5-hept-6-ynyl-2,3-dihydroxybenzoic acid?
The InChIKey is TXDKXSGJVXRPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-5-6-7-10-8-11(14(17)18)13(16)12(15)9-10/h1,8-9,15-16H,3-7H2,(H,17,18).
What are the key properties of 5-hept-6-ynyl-2,3-dihydroxybenzoic acid?
5-hept-6-ynyl-2,3-dihydroxybenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-6-ynyl-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 151953469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).