6-butan-2-ylnaphthalene-2,3-diol

C14H16O2 — CID 134463629

IUPAC6-butan-2-ylnaphthalene-2,3-diol
SMILESCCC(C)c1ccc2cc(O)c(O)cc2c1
InChIInChI=1S/C14H16O2/c1-3-9(2)10-4-5-11-7-13(15)14(16)8-12(11)6-10/h4-9,15-16H,3H2,1-2H3
InChIKeyMJQCBGCKQJZXSS-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.76
Rot. Bonds2

About 6-butan-2-ylnaphthalene-2,3-diol

6-butan-2-ylnaphthalene-2,3-diol (PubChem CID 134463629) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalene-2,3-diol.

Molecular Properties

Compound Name6-butan-2-ylnaphthalene-2,3-diol
PubChem CID134463629
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name6-butan-2-ylnaphthalene-2,3-diol
SMILESCCC(C)c1ccc2cc(O)c(O)cc2c1
InChIInChI=1S/C14H16O2/c1-3-9(2)10-4-5-11-7-13(15)14(16)8-12(11)6-10/h4-9,15-16H,3H2,1-2H3
InChIKeyMJQCBGCKQJZXSS-UHFFFAOYSA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yl-9-methylpentacene
CID 20764702
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416
butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol
CID 161227870
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-butan-2-yl-2-hydroxybenzaldehyde
CID 10236044
2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride
CID 21430763
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
2-bromo-6-butan-2-ylquinoline
CID 102941166
[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium
CID 172783037

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalene-2,3-diol?
The IUPAC name of 6-butan-2-ylnaphthalene-2,3-diol (CID 134463629) is 6-butan-2-ylnaphthalene-2,3-diol.
What is the SMILES notation for 6-butan-2-ylnaphthalene-2,3-diol?
The canonical SMILES for 6-butan-2-ylnaphthalene-2,3-diol is CCC(C)c1ccc2cc(O)c(O)cc2c1.
What is the InChIKey of 6-butan-2-ylnaphthalene-2,3-diol?
The InChIKey is MJQCBGCKQJZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-9(2)10-4-5-11-7-13(15)14(16)8-12(11)6-10/h4-9,15-16H,3H2,1-2H3.
What are the key properties of 6-butan-2-ylnaphthalene-2,3-diol?
6-butan-2-ylnaphthalene-2,3-diol has a molecular weight of 216.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalene-2,3-diol is sourced from PubChem (CID 134463629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).