(3-hydroxy-9-iodononyl) 4-hydroxybenzoate

C16H23IO4 — CID 145488111

IUPAC(3-hydroxy-9-iodononyl) 4-hydroxybenzoate
SMILESO=C(OCCC(O)CCCCCCI)c1ccc(O)cc1
InChIInChI=1S/C16H23IO4/c17-11-4-2-1-3-5-14(18)10-12-21-16(20)13-6-8-15(19)9-7-13/h6-9,14,18-19H,1-5,10-12H2
InChIKeyTVHFKDGESJMFFC-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.69
Rot. Bonds10

About (3-hydroxy-9-iodononyl) 4-hydroxybenzoate

(3-hydroxy-9-iodononyl) 4-hydroxybenzoate (PubChem CID 145488111) has the molecular formula C16H23IO4 and a molecular weight of 406.26 g/mol. Its IUPAC name is (3-hydroxy-9-iodononyl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(3-hydroxy-9-iodononyl) 4-hydroxybenzoate
PubChem CID145488111
Molecular FormulaC16H23IO4
Molecular Weight406.26 g/mol
Exact Mass406.06
IUPAC Name(3-hydroxy-9-iodononyl) 4-hydroxybenzoate
SMILESO=C(OCCC(O)CCCCCCI)c1ccc(O)cc1
InChIInChI=1S/C16H23IO4/c17-11-4-2-1-3-5-14(18)10-12-21-16(20)13-6-8-15(19)9-7-13/h6-9,14,18-19H,1-5,10-12H2
InChIKeyTVHFKDGESJMFFC-UHFFFAOYSA-N
XLogP3.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
3,5-ditert-butylhexadecyl 4-hydroxybenzoate
CID 57236154
[4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
CID 123723857
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butane;docosyl 4-hydroxybenzoate
CID 175271638
propyl 4-hydroxybenzoate
CID 66683808
3-hydroxypentyl 4-aminobenzoate
CID 142742949
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-9-iodononyl) 4-hydroxybenzoate?
The IUPAC name of (3-hydroxy-9-iodononyl) 4-hydroxybenzoate (CID 145488111) is (3-hydroxy-9-iodononyl) 4-hydroxybenzoate.
What is the SMILES notation for (3-hydroxy-9-iodononyl) 4-hydroxybenzoate?
The canonical SMILES for (3-hydroxy-9-iodononyl) 4-hydroxybenzoate is O=C(OCCC(O)CCCCCCI)c1ccc(O)cc1.
What is the InChIKey of (3-hydroxy-9-iodononyl) 4-hydroxybenzoate?
The InChIKey is TVHFKDGESJMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO4/c17-11-4-2-1-3-5-14(18)10-12-21-16(20)13-6-8-15(19)9-7-13/h6-9,14,18-19H,1-5,10-12H2.
What are the key properties of (3-hydroxy-9-iodononyl) 4-hydroxybenzoate?
(3-hydroxy-9-iodononyl) 4-hydroxybenzoate has a molecular weight of 406.26 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-9-iodononyl) 4-hydroxybenzoate is sourced from PubChem (CID 145488111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).