4-hexyl-3-propoxybenzene-1,2-diol

C15H24O3 — CID 154435439

IUPAC4-hexyl-3-propoxybenzene-1,2-diol
SMILESCCCCCCc1ccc(O)c(O)c1OCCC
InChIInChI=1S/C15H24O3/c1-3-5-6-7-8-12-9-10-13(16)14(17)15(12)18-11-4-2/h9-10,16-17H,3-8,11H2,1-2H3
InChIKeyVJOAPQSXTNVXLK-UHFFFAOYSA-N
MW252.35 g/mol
LogP4.01
Rot. Bonds8

About 4-hexyl-3-propoxybenzene-1,2-diol

4-hexyl-3-propoxybenzene-1,2-diol (PubChem CID 154435439) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-hexyl-3-propoxybenzene-1,2-diol.

Molecular Properties

Compound Name4-hexyl-3-propoxybenzene-1,2-diol
PubChem CID154435439
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-hexyl-3-propoxybenzene-1,2-diol
SMILESCCCCCCc1ccc(O)c(O)c1OCCC
InChIInChI=1S/C15H24O3/c1-3-5-6-7-8-12-9-10-13(16)14(17)15(12)18-11-4-2/h9-10,16-17H,3-8,11H2,1-2H3
InChIKeyVJOAPQSXTNVXLK-UHFFFAOYSA-N
XLogP4.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 54.01
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

4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
4-butoxy-2-octadecylphenol
CID 21499280
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679
5-undecylquinolin-8-ol
CID 10780517
4,5-didecylbenzene-1,2-diol
CID 15667809
3,4-diheptyl-2-hexylphenol
CID 66866250

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-propoxybenzene-1,2-diol?
The IUPAC name of 4-hexyl-3-propoxybenzene-1,2-diol (CID 154435439) is 4-hexyl-3-propoxybenzene-1,2-diol.
What is the SMILES notation for 4-hexyl-3-propoxybenzene-1,2-diol?
The canonical SMILES for 4-hexyl-3-propoxybenzene-1,2-diol is CCCCCCc1ccc(O)c(O)c1OCCC.
What is the InChIKey of 4-hexyl-3-propoxybenzene-1,2-diol?
The InChIKey is VJOAPQSXTNVXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-6-7-8-12-9-10-13(16)14(17)15(12)18-11-4-2/h9-10,16-17H,3-8,11H2,1-2H3.
What are the key properties of 4-hexyl-3-propoxybenzene-1,2-diol?
4-hexyl-3-propoxybenzene-1,2-diol has a molecular weight of 252.35 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-propoxybenzene-1,2-diol is sourced from PubChem (CID 154435439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).