3-dodecylnaphthalene-1,2,4-triol

C22H32O3 — CID 14672775

IUPAC3-dodecylnaphthalene-1,2,4-triol
SMILESCCCCCCCCCCCCc1c(O)c(O)c2ccccc2c1O
InChIInChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23-25H,2-11,16H2,1H3
InChIKeyOPUCGQOZFROJJR-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.42
Rot. Bonds11

About 3-dodecylnaphthalene-1,2,4-triol

3-dodecylnaphthalene-1,2,4-triol (PubChem CID 14672775) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-dodecylnaphthalene-1,2,4-triol.

Molecular Properties

Compound Name3-dodecylnaphthalene-1,2,4-triol
PubChem CID14672775
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-dodecylnaphthalene-1,2,4-triol
SMILESCCCCCCCCCCCCc1c(O)c(O)c2ccccc2c1O
InChIInChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23-25H,2-11,16H2,1H3
InChIKeyOPUCGQOZFROJJR-UHFFFAOYSA-N
XLogP6.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.42
H-Bond Donors ≤ 53
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-3-methylnaphthalen-2-ol
CID 135074977
4-hydroxy-1-methyl-3-nonylquinolin-2-one
CID 54687613
9-bromo-10-hexylanthracene
CID 141284839
10-octylanthracen-9-amine
CID 87887624
2-undecylnaphthalen-1-ol
CID 139729579
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-pentylbenzene-1,3-diol
CID 15007741
9,10-dibutylanthracene
CID 605822
3-bromo-4-hexylquinoline
CID 134275854
3-pentylnaphthalene-1,2-diol
CID 14529620
4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54693055
4-heptyl-2,3-dihydroxyisoquinolin-1-one
CID 51042136

Frequently Asked Questions

What is the IUPAC name of 3-dodecylnaphthalene-1,2,4-triol?
The IUPAC name of 3-dodecylnaphthalene-1,2,4-triol (CID 14672775) is 3-dodecylnaphthalene-1,2,4-triol.
What is the SMILES notation for 3-dodecylnaphthalene-1,2,4-triol?
The canonical SMILES for 3-dodecylnaphthalene-1,2,4-triol is CCCCCCCCCCCCc1c(O)c(O)c2ccccc2c1O.
What is the InChIKey of 3-dodecylnaphthalene-1,2,4-triol?
The InChIKey is OPUCGQOZFROJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23-25H,2-11,16H2,1H3.
What are the key properties of 3-dodecylnaphthalene-1,2,4-triol?
3-dodecylnaphthalene-1,2,4-triol has a molecular weight of 344.50 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylnaphthalene-1,2,4-triol is sourced from PubChem (CID 14672775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).