3-(4-butoxybutyl)naphthalene-1,2-diol

C18H24O3 — CID 139729725

IUPAC3-(4-butoxybutyl)naphthalene-1,2-diol
SMILESCCCCOCCCCc1cc2ccccc2c(O)c1O
InChIInChI=1S/C18H24O3/c1-2-3-11-21-12-7-6-9-15-13-14-8-4-5-10-16(14)18(20)17(15)19/h4-5,8,10,13,19-20H,2-3,6-7,9,11-12H2,1H3
InChIKeyGVBNQFZQAJFHTB-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.39
Rot. Bonds8

About 3-(4-butoxybutyl)naphthalene-1,2-diol

3-(4-butoxybutyl)naphthalene-1,2-diol (PubChem CID 139729725) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(4-butoxybutyl)naphthalene-1,2-diol.

Molecular Properties

Compound Name3-(4-butoxybutyl)naphthalene-1,2-diol
PubChem CID139729725
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-(4-butoxybutyl)naphthalene-1,2-diol
SMILESCCCCOCCCCc1cc2ccccc2c(O)c1O
InChIInChI=1S/C18H24O3/c1-2-3-11-21-12-7-6-9-15-13-14-8-4-5-10-16(14)18(20)17(15)19/h4-5,8,10,13,19-20H,2-3,6-7,9,11-12H2,1H3
InChIKeyGVBNQFZQAJFHTB-UHFFFAOYSA-N
XLogP4.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.39
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-pentylnaphthalene-1,2-diol
CID 14529620
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
2-undecylnaphthalen-1-ol
CID 139729579
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
3-(10-pentoxydecyl)-1H-quinolin-2-one
CID 139729721
1,2,3-trioctylnaphthalene
CID 20513034
1-heptyl-3-methylnaphthalen-2-ol
CID 135074977
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
10-butoxydecylbenzene
CID 151496754

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxybutyl)naphthalene-1,2-diol?
The IUPAC name of 3-(4-butoxybutyl)naphthalene-1,2-diol (CID 139729725) is 3-(4-butoxybutyl)naphthalene-1,2-diol.
What is the SMILES notation for 3-(4-butoxybutyl)naphthalene-1,2-diol?
The canonical SMILES for 3-(4-butoxybutyl)naphthalene-1,2-diol is CCCCOCCCCc1cc2ccccc2c(O)c1O.
What is the InChIKey of 3-(4-butoxybutyl)naphthalene-1,2-diol?
The InChIKey is GVBNQFZQAJFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-3-11-21-12-7-6-9-15-13-14-8-4-5-10-16(14)18(20)17(15)19/h4-5,8,10,13,19-20H,2-3,6-7,9,11-12H2,1H3.
What are the key properties of 3-(4-butoxybutyl)naphthalene-1,2-diol?
3-(4-butoxybutyl)naphthalene-1,2-diol has a molecular weight of 288.39 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxybutyl)naphthalene-1,2-diol is sourced from PubChem (CID 139729725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).