3-tetradecoxybenzene-1,2-diol

C20H34O3 — CID 152769078

IUPAC3-tetradecoxybenzene-1,2-diol
SMILESCCCCCCCCCCCCCCOc1cccc(O)c1O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-19-16-14-15-18(21)20(19)22/h14-16,21-22H,2-13,17H2,1H3
InChIKeyQNZPJJPYNHUVKK-UHFFFAOYSA-N
MW322.49 g/mol
LogP6.18
Rot. Bonds14

About 3-tetradecoxybenzene-1,2-diol

3-tetradecoxybenzene-1,2-diol (PubChem CID 152769078) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-tetradecoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-tetradecoxybenzene-1,2-diol
PubChem CID152769078
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-tetradecoxybenzene-1,2-diol
SMILESCCCCCCCCCCCCCCOc1cccc(O)c1O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-19-16-14-15-18(21)20(19)22/h14-16,21-22H,2-13,17H2,1H3
InChIKeyQNZPJJPYNHUVKK-UHFFFAOYSA-N
XLogP6.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.18
H-Bond Donors ≤ 52
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'}

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Related Compounds

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benzene-1,2-diol;2-hexoxyphenol
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2-ethyl-3-hexoxyphenol
CID 118561746
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
2,3-dipentoxyphenol
CID 57426098
2-hydroxy-3-triacontoxybenzoic acid
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5-pentoxynaphthalen-1-ol
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1,2,3-tridodecoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 3-tetradecoxybenzene-1,2-diol?
The IUPAC name of 3-tetradecoxybenzene-1,2-diol (CID 152769078) is 3-tetradecoxybenzene-1,2-diol.
What is the SMILES notation for 3-tetradecoxybenzene-1,2-diol?
The canonical SMILES for 3-tetradecoxybenzene-1,2-diol is CCCCCCCCCCCCCCOc1cccc(O)c1O.
What is the InChIKey of 3-tetradecoxybenzene-1,2-diol?
The InChIKey is QNZPJJPYNHUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-19-16-14-15-18(21)20(19)22/h14-16,21-22H,2-13,17H2,1H3.
What are the key properties of 3-tetradecoxybenzene-1,2-diol?
3-tetradecoxybenzene-1,2-diol has a molecular weight of 322.49 g/mol, XLogP of 6.18, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecoxybenzene-1,2-diol is sourced from PubChem (CID 152769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).