butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol

C35H46O2 — CID 161227870

IUPACbutan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol
SMILESCCC(C)c1ccc(CO)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccccc1
InChIInChI=1S/C14H16O.C11H16O.C10H14/c1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-9(2)11-6-4-10(8-12)5-7-11;1-3-9(2)10-7-5-4-6-8-10/h4-10,15H,3H2,1-2H3;4-7,9,12H,3,8H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyUYJBNJKEWNHERN-UHFFFAOYSA-N
MW498.75 g/mol
LogP9.95
Rot. Bonds7

About butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol

butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol (PubChem CID 161227870) has the molecular formula C35H46O2 and a molecular weight of 498.75 g/mol. Its IUPAC name is butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol.

Molecular Properties

Compound Namebutan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol
PubChem CID161227870
Molecular FormulaC35H46O2
Molecular Weight498.75 g/mol
Exact Mass498.35
IUPAC Namebutan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol
SMILESCCC(C)c1ccc(CO)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccccc1
InChIInChI=1S/C14H16O.C11H16O.C10H14/c1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-9(2)11-6-4-10(8-12)5-7-11;1-3-9(2)10-7-5-4-6-8-10/h4-10,15H,3H2,1-2H3;4-7,9,12H,3,8H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyUYJBNJKEWNHERN-UHFFFAOYSA-N
XLogP9.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
4-[(4-butan-2-ylphenyl)methyl]phenol
CID 170030483
4-[4-butan-2-yl-2-(1-phenylethyl)phenyl]phenol
CID 174821921
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
6-(5-methylhexan-3-yl)naphthalen-2-ol
CID 123500206
6-(1-hydroxypentan-3-yl)naphthalen-2-ol
CID 69467635
butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 158505754
bis(1,4-diethylbenzene);tris(naphthalen-2-ol)
CID 90749949
6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene
CID 91072802
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827
bis(butan-2-ylbenzene);4-butan-2-yl-1,2-dimethoxybenzene;(5-butan-2-yl-2,3-dimethoxyphenyl)methanol;1-butan-2-yl-4-methoxybenzene;2-butan-2-ylphenol;bis(3-butan-2-ylphenol);hexakis(4-butan-2-ylphenol)
CID 161104113

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol?
The IUPAC name of butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol (CID 161227870) is butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol.
What is the SMILES notation for butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol?
The canonical SMILES for butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol is CCC(C)c1ccc(CO)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol?
The InChIKey is UYJBNJKEWNHERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C11H16O.C10H14/c1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-9(2)11-6-4-10(8-12)5-7-11;1-3-9(2)10-7-5-4-6-8-10/h4-10,15H,3H2,1-2H3;4-7,9,12H,3,8H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol?
butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol has a molecular weight of 498.75 g/mol, XLogP of 9.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol is sourced from PubChem (CID 161227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).