cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)

C53H106O8 — CID 158013528

IUPACcumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)
SMILESC.C.C.C.C.C.C.C.C.CC.CC(C)CCCOC(=O)Cc1ccc(O)cc1.CC(C)CCCOC(=O)Cc1ccc(O)cc1.CC(C)c1ccccc1.CCOC(C)OC
InChIInChI=1S/2C14H20O3.C9H12.C5H12O2.C2H6.9CH4/c2*1-11(2)4-3-9-17-14(16)10-12-5-7-13(15)8-6-12;1-8(2)9-6-4-3-5-7-9;1-4-7-5(2)6-3;1-2;;;;;;;;;/h2*5-8,11,15H,3-4,9-10H2,1-2H3;3-8H,1-2H3;5H,4H2,1-3H3;1-2H3;9*1H4
InChIKeyFFELMSUCNXRGIZ-UHFFFAOYSA-N
MW871.42 g/mol
LogP16.40
Rot. Bonds16

About cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)

cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate) (PubChem CID 158013528) has the molecular formula C53H106O8 and a molecular weight of 871.42 g/mol. Its IUPAC name is cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate).

Molecular Properties

Compound Namecumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)
PubChem CID158013528
Molecular FormulaC53H106O8
Molecular Weight871.42 g/mol
Exact Mass870.79
IUPAC Namecumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)
SMILESC.C.C.C.C.C.C.C.C.CC.CC(C)CCCOC(=O)Cc1ccc(O)cc1.CC(C)CCCOC(=O)Cc1ccc(O)cc1.CC(C)c1ccccc1.CCOC(C)OC
InChIInChI=1S/2C14H20O3.C9H12.C5H12O2.C2H6.9CH4/c2*1-11(2)4-3-9-17-14(16)10-12-5-7-13(15)8-6-12;1-8(2)9-6-4-3-5-7-9;1-4-7-5(2)6-3;1-2;;;;;;;;;/h2*5-8,11,15H,3-4,9-10H2,1-2H3;3-8H,1-2H3;5H,4H2,1-3H3;1-2H3;9*1H4
InChIKeyFFELMSUCNXRGIZ-UHFFFAOYSA-N
XLogP16.40
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.42
LogP ≤ 516.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
CID 22895835
3-methylbutyl 2-phenylacetate
CID 7600
ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
4-methylpentyl 2-(4-hydroxyanilino)acetate
CID 61303683
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
2-(4-hydroxyphenyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 78809223
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)?
The IUPAC name of cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate) (CID 158013528) is cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate).
What is the SMILES notation for cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)?
The canonical SMILES for cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate) is C.C.C.C.C.C.C.C.C.CC.CC(C)CCCOC(=O)Cc1ccc(O)cc1.CC(C)CCCOC(=O)Cc1ccc(O)cc1.CC(C)c1ccccc1.CCOC(C)OC.
What is the InChIKey of cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)?
The InChIKey is FFELMSUCNXRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O3.C9H12.C5H12O2.C2H6.9CH4/c2*1-11(2)4-3-9-17-14(16)10-12-5-7-13(15)8-6-12;1-8(2)9-6-4-3-5-7-9;1-4-7-5(2)6-3;1-2;;;;;;;;;/h2*5-8,11,15H,3-4,9-10H2,1-2H3;3-8H,1-2H3;5H,4H2,1-3H3;1-2H3;9*1H4.
What are the key properties of cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)?
cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate) has a molecular weight of 871.42 g/mol, XLogP of 16.40, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate) is sourced from PubChem (CID 158013528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).