6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)

C55H86O7 — CID 158165057

IUPAC6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)Oc1ccc(C)cc1.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/2C14H26O2.C14H16O.C13H18O2/c2*1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-13(3,4)12(14)15-11-8-6-10(2)7-9-11/h2*11H,6-10H2,1-5H3;4-10,15H,3H2,1-2H3;6-9H,5H2,1-4H3
InChIKeyFWSWOHBIJYKCAN-UHFFFAOYSA-N
MW859.29 g/mol
LogP15.26
Rot. Bonds13

About 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)

6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) (PubChem CID 158165057) has the molecular formula C55H86O7 and a molecular weight of 859.29 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate).

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
PubChem CID158165057
Molecular FormulaC55H86O7
Molecular Weight859.29 g/mol
Exact Mass858.64
IUPAC Name6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)Oc1ccc(C)cc1.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/2C14H26O2.C14H16O.C13H18O2/c2*1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-13(3,4)12(14)15-11-8-6-10(2)7-9-11/h2*11H,6-10H2,1-5H3;4-10,15H,3H2,1-2H3;6-9H,5H2,1-4H3
InChIKeyFWSWOHBIJYKCAN-UHFFFAOYSA-N
XLogP15.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.29
LogP ≤ 515.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 158271464
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 163992753
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161020334
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
4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 160559299
1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 163591266

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) (CID 158165057) is 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate).
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)Oc1ccc(C)cc1.CCC(C)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?
The InChIKey is FWSWOHBIJYKCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26O2.C14H16O.C13H18O2/c2*1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-13(3,4)12(14)15-11-8-6-10(2)7-9-11/h2*11H,6-10H2,1-5H3;4-10,15H,3H2,1-2H3;6-9H,5H2,1-4H3.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) has a molecular weight of 859.29 g/mol, XLogP of 15.26, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 158165057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).