2-iodononane-1,1,1-triol

C9H19IO3 — CID 154405287

IUPAC2-iodononane-1,1,1-triol
SMILESCCCCCCCC(I)C(O)(O)O
InChIInChI=1S/C9H19IO3/c1-2-3-4-5-6-7-8(10)9(11,12)13/h8,11-13H,2-7H2,1H3
InChIKeyZKFLFJGRSVMRTB-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.78
Rot. Bonds7

About 2-iodononane-1,1,1-triol

2-iodononane-1,1,1-triol (PubChem CID 154405287) has the molecular formula C9H19IO3 and a molecular weight of 302.15 g/mol. Its IUPAC name is 2-iodononane-1,1,1-triol.

Molecular Properties

Compound Name2-iodononane-1,1,1-triol
PubChem CID154405287
Molecular FormulaC9H19IO3
Molecular Weight302.15 g/mol
Exact Mass302.04
IUPAC Name2-iodononane-1,1,1-triol
SMILESCCCCCCCC(I)C(O)(O)O
InChIInChI=1S/C9H19IO3/c1-2-3-4-5-6-7-8(10)9(11,12)13/h8,11-13H,2-7H2,1H3
InChIKeyZKFLFJGRSVMRTB-UHFFFAOYSA-N
XLogP1.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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6-iodododecane
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3-bromo-2-methylheptadecan-2-ol
CID 141275323
2-iodooctadecane
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octan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2-iodononane-1,1,1-triol?
The IUPAC name of 2-iodononane-1,1,1-triol (CID 154405287) is 2-iodononane-1,1,1-triol.
What is the SMILES notation for 2-iodononane-1,1,1-triol?
The canonical SMILES for 2-iodononane-1,1,1-triol is CCCCCCCC(I)C(O)(O)O.
What is the InChIKey of 2-iodononane-1,1,1-triol?
The InChIKey is ZKFLFJGRSVMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19IO3/c1-2-3-4-5-6-7-8(10)9(11,12)13/h8,11-13H,2-7H2,1H3.
What are the key properties of 2-iodononane-1,1,1-triol?
2-iodononane-1,1,1-triol has a molecular weight of 302.15 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodononane-1,1,1-triol is sourced from PubChem (CID 154405287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).