9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate

C16H19ClO5 — CID 129161972

IUPAC9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCC#CCCCCCl)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H19ClO5/c17-8-6-4-2-1-3-5-7-9-22-16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,2,4-9H2
InChIKeyNOWASYKDVDILBF-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.15
Rot. Bonds7

About 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate

9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate (PubChem CID 129161972) has the molecular formula C16H19ClO5 and a molecular weight of 326.78 g/mol. Its IUPAC name is 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate
PubChem CID129161972
Molecular FormulaC16H19ClO5
Molecular Weight326.78 g/mol
Exact Mass326.09
IUPAC Name9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCC#CCCCCCl)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H19ClO5/c17-8-6-4-2-1-3-5-7-9-22-16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,2,4-9H2
InChIKeyNOWASYKDVDILBF-UHFFFAOYSA-N
XLogP3.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 102031137
propyl 3,4,5-trihydroxybenzoate
CID 4947
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467

Frequently Asked Questions

What is the IUPAC name of 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate (CID 129161972) is 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate is O=C(OCCCC#CCCCCCl)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate?
The InChIKey is NOWASYKDVDILBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO5/c17-8-6-4-2-1-3-5-7-9-22-16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,2,4-9H2.
What are the key properties of 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate?
9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate has a molecular weight of 326.78 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 129161972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).