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

C48H62O9 — CID 159926891

IUPAC4-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
SMILESCC1C(=O)Oc2ccc(O)cc2C1C.CC1C(=O)Oc2ccccc2C1C.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C16H24O3.C11H12O3.C11H12O2.C10H14O/c1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-6-7(2)11(13)14-10-4-3-8(12)5-9(6)10;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;1-3-8(2)9-4-6-10(11)7-5-9/h8-11H,7H2,1-6H3;3-7,12H,1-2H3;3-8H,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyNZDBASHVAMHQEO-UHFFFAOYSA-N
MW783.01 g/mol
LogP11.51
Rot. Bonds6

About 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

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 (PubChem CID 159926891) has the molecular formula C48H62O9 and a molecular weight of 783.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159926891
Molecular FormulaC48H62O9
Molecular Weight783.01 g/mol
Exact Mass782.44
IUPAC Name4-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
SMILESCC1C(=O)Oc2ccc(O)cc2C1C.CC1C(=O)Oc2ccccc2C1C.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C16H24O3.C11H12O3.C11H12O2.C10H14O/c1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-6-7(2)11(13)14-10-4-3-8(12)5-9(6)10;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;1-3-8(2)9-4-6-10(11)7-5-9/h8-11H,7H2,1-6H3;3-7,12H,1-2H3;3-8H,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyNZDBASHVAMHQEO-UHFFFAOYSA-N
XLogP11.51
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.01
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
CID 123142462
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
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-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
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;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
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
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)Oc2ccc(O)cc2C1C.CC1C(=O)Oc2ccccc2C1C.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is NZDBASHVAMHQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C11H12O3.C11H12O2.C10H14O/c1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-6-7(2)11(13)14-10-4-3-8(12)5-9(6)10;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;1-3-8(2)9-4-6-10(11)7-5-9/h8-11H,7H2,1-6H3;3-7,12H,1-2H3;3-8H,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 783.01 g/mol, XLogP of 11.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159926891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).