1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol

C26H28O4 — CID 67610713

IUPAC1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol
SMILESCCCCc1c(O)c(O)cc2ccccc12.Cc1c(O)c(O)c(C)c2ccccc12
InChIInChI=1S/C14H16O2.C12H12O2/c1-2-3-7-12-11-8-5-4-6-10(11)9-13(15)14(12)16;1-7-9-5-3-4-6-10(9)8(2)12(14)11(7)13/h4-6,8-9,15-16H,2-3,7H2,1H3;3-6,13-14H,1-2H3
InChIKeyPOMBQYNOELZXNG-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.46
Rot. Bonds3

About 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol

1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol (PubChem CID 67610713) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol.

Molecular Properties

Compound Name1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol
PubChem CID67610713
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol
SMILESCCCCc1c(O)c(O)cc2ccccc12.Cc1c(O)c(O)c(C)c2ccccc12
InChIInChI=1S/C14H16O2.C12H12O2/c1-2-3-7-12-11-8-5-4-6-10(11)9-13(15)14(12)16;1-7-9-5-3-4-6-10(9)8(2)12(14)11(7)13/h4-6,8-9,15-16H,2-3,7H2,1H3;3-6,13-14H,1-2H3
InChIKeyPOMBQYNOELZXNG-UHFFFAOYSA-N
XLogP6.46
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-heptyl-3-methylnaphthalen-2-ol
CID 135074977
9-butyl-10-methylanthracene
CID 22754688
1,2-dibutylnaphthalene;naphthalene
CID 157292740
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
1,3-dibutyl-2-(4-chlorophenyl)naphthalene
CID 174415687
9,10-dibutylanthracene
CID 605822
1,2,3-trioctylnaphthalene
CID 20513034
3-pentylnaphthalene-1,2-diol
CID 14529620
(1-butylnaphthalen-2-yl)methanamine;hydrochloride
CID 118513377
1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395

Frequently Asked Questions

What is the IUPAC name of 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol?
The IUPAC name of 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol (CID 67610713) is 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol.
What is the SMILES notation for 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol?
The canonical SMILES for 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol is CCCCc1c(O)c(O)cc2ccccc12.Cc1c(O)c(O)c(C)c2ccccc12.
What is the InChIKey of 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol?
The InChIKey is POMBQYNOELZXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C12H12O2/c1-2-3-7-12-11-8-5-4-6-10(11)9-13(15)14(12)16;1-7-9-5-3-4-6-10(9)8(2)12(14)11(7)13/h4-6,8-9,15-16H,2-3,7H2,1H3;3-6,13-14H,1-2H3.
What are the key properties of 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol?
1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol has a molecular weight of 404.51 g/mol, XLogP of 6.46, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylnaphthalene-2,3-diol;1,4-dimethylnaphthalene-2,3-diol is sourced from PubChem (CID 67610713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).