3-nonoxy-4,5-dipropylbenzene-1,2-diol

C21H36O3 — CID 154435214

IUPAC3-nonoxy-4,5-dipropylbenzene-1,2-diol
SMILESCCCCCCCCCOc1c(O)c(O)cc(CCC)c1CCC
InChIInChI=1S/C21H36O3/c1-4-7-8-9-10-11-12-15-24-21-18(14-6-3)17(13-5-2)16-19(22)20(21)23/h16,22-23H,4-15H2,1-3H3
InChIKeyUPHZAUBKTYTUNV-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.13
Rot. Bonds13

About 3-nonoxy-4,5-dipropylbenzene-1,2-diol

3-nonoxy-4,5-dipropylbenzene-1,2-diol (PubChem CID 154435214) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3-nonoxy-4,5-dipropylbenzene-1,2-diol.

Molecular Properties

Compound Name3-nonoxy-4,5-dipropylbenzene-1,2-diol
PubChem CID154435214
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name3-nonoxy-4,5-dipropylbenzene-1,2-diol
SMILESCCCCCCCCCOc1c(O)c(O)cc(CCC)c1CCC
InChIInChI=1S/C21H36O3/c1-4-7-8-9-10-11-12-15-24-21-18(14-6-3)17(13-5-2)16-19(22)20(21)23/h16,22-23H,4-15H2,1-3H3
InChIKeyUPHZAUBKTYTUNV-UHFFFAOYSA-N
XLogP6.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.13
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

3-heptoxy-4,5-dipropylbenzene-1,2-diol
CID 154435210
3-hexoxy-4,5-dipropylbenzene-1,2-diol
CID 154435208
4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
CID 87860397
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
4-hexyl-3-propoxybenzene-1,2-diol
CID 154435439
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
CID 154435286
3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391

Frequently Asked Questions

What is the IUPAC name of 3-nonoxy-4,5-dipropylbenzene-1,2-diol?
The IUPAC name of 3-nonoxy-4,5-dipropylbenzene-1,2-diol (CID 154435214) is 3-nonoxy-4,5-dipropylbenzene-1,2-diol.
What is the SMILES notation for 3-nonoxy-4,5-dipropylbenzene-1,2-diol?
The canonical SMILES for 3-nonoxy-4,5-dipropylbenzene-1,2-diol is CCCCCCCCCOc1c(O)c(O)cc(CCC)c1CCC.
What is the InChIKey of 3-nonoxy-4,5-dipropylbenzene-1,2-diol?
The InChIKey is UPHZAUBKTYTUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-7-8-9-10-11-12-15-24-21-18(14-6-3)17(13-5-2)16-19(22)20(21)23/h16,22-23H,4-15H2,1-3H3.
What are the key properties of 3-nonoxy-4,5-dipropylbenzene-1,2-diol?
3-nonoxy-4,5-dipropylbenzene-1,2-diol has a molecular weight of 336.52 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonoxy-4,5-dipropylbenzene-1,2-diol is sourced from PubChem (CID 154435214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).