6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene

C46H50O3 — CID 158055740

IUPAC6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H20O2.C14H16O.C14H14/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13/h5-10,15H,4,11H2,1-3H3;4-10,15H,3H2,1-2H3;3-10H,1-2H3
InChIKeyFKAKGAKPBZQJLQ-UHFFFAOYSA-N
MW650.90 g/mol
LogP12.54
Rot. Bonds5

About 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene

6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene (PubChem CID 158055740) has the molecular formula C46H50O3 and a molecular weight of 650.90 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
PubChem CID158055740
Molecular FormulaC46H50O3
Molecular Weight650.90 g/mol
Exact Mass650.38
IUPAC Name6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H20O2.C14H16O.C14H14/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13/h5-10,15H,4,11H2,1-3H3;4-10,15H,3H2,1-2H3;3-10H,1-2H3
InChIKeyFKAKGAKPBZQJLQ-UHFFFAOYSA-N
XLogP12.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
CID 59476774
butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
CID 159039776
butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 167534419
4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 159520538
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 162237214
[(1S)-1,2-dihydroacenaphthylen-1-yl] acetate
CID 7018923
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 158165057
6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis((4-phenylphenyl) 2,2-dimethylbutanoate);triphenylsulfanium
CID 158545473
4-butan-2-ylphenol;3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 159926891

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene (CID 158055740) is 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene is CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene?
The InChIKey is FKAKGAKPBZQJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C14H16O.C14H14/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13/h5-10,15H,4,11H2,1-3H3;4-10,15H,3H2,1-2H3;3-10H,1-2H3.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene?
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene has a molecular weight of 650.90 g/mol, XLogP of 12.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene is sourced from PubChem (CID 158055740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).